Consensus flow list

(2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol (1r)-10-camphorsulphonate

fo-95fb6210867000bd

Identity

Type
MolecularComplex
CAS
188416-34-4
EC
917-473-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for (2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol (1r)-10-camphorsulphonate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AMYMCJHOGKVJHB-CRFUWKMFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H14F3N5O.C10H16O4S/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7-10,25H,6H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14), InChI=1S/C16H14F3N5O.C10H16O4S/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7-10,25H,6H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t10-,16+;7-,10-/m00/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O.CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
IUPAC name chemrof:IUPAC_name (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1,2,4-triazol-1-yl)-2-butanol;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid, (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-2-keto-7,7-dimethyl-norbornan-1-yl]methanesulfonic acid, (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid, (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid, (2R,3S)-2-[2,4-bis(fluoranyl)phenyl]-3-(5-fluoranylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxidanylidene-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
Molecular formula chemrof:molecular_formula C26H30F3N5O5S
Molecular mass chemrof:molecular_mass 581.617
Monoisotopic mass chemrof:monoisotopic_mass 581.191975
SMILES string chemrof:smiles_string CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F.CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2

Known URLs

7

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=188416-34-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.738 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.166.904 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID901019419 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WQ4A6X26NY enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C216894 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23658063 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
2ff21fa4-c53b-4911-b52b-4524c3eb0320 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
88ddeb3d-9759-4b4c-b772-b9568f391635 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
9c9b8f2f-3094-4f28-87da-3bb1b1329726 Environmental → Air → Indoor EF 3.1 kg 4
ceb7a1de-97de-450d-b209-16549c11520f Environmental → Air → Long-term EF 3.1 kg 0
c3ef5ea3-e856-4e78-9f62-228183edc7ae Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a6fcae48-1029-4259-b53a-5422c0480a0b Environmental → Air → Unknown EF 3.1 kg 4
da14394f-4ce6-494a-a3f1-740dd08c220f Environmental → Ground → Agricultural EF 3.1 kg 4
5c4080bb-2ed5-4d95-92e8-b9c64dce3022 Environmental → Ground → Non-agricultural EF 3.1 kg 4
cac98094-c72c-4d22-854f-37ea29e6e5b5 Environmental → Ground → Unknown EF 3.1 kg 4
cc2af3b0-76a5-4eb4-b444-f744d19af85b Environmental → Water → Long-term EF 3.1 kg 0
4e783c6a-42b2-4f3a-9f41-254a02a897d3 Environmental → Water → Ocean EF 3.1 kg 4
18c20ef8-72ef-4822-bb51-84b395d12cd2 Environmental → Water → Surface water EF 3.1 kg 4
40a7ef85-b30b-41cf-b250-a8bfc5ac6e48 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-95fb6210867000bd",
  "prefLabel": [
    {
      "@value": "(2rs,3sr)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol (1r)-10-camphorsulphonate",
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  ],
  "altLabel": [
    {
      "@value": "4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, (R*,S*)-, mono[(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate] (salt)",
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    {
      "@value": "Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R)-, compd. with (R*,S*)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)",
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      "@value": "Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R,4S)-, compd. with rel-(αR,βS)-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol (1:1)",
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        "InChI=1S/C16H14F3N5O.C10H16O4S/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7-10,25H,6H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t10-,16+;7-,10-/m00/s1"
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      "@value": [
        "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1,2,4-triazol-1-yl)-2-butanol;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid",
        "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-2-keto-7,7-dimethyl-norbornan-1-yl]methanesulfonic acid",
        "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid",
        "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid",
        "(2R,3S)-2-[2,4-bis(fluoranyl)phenyl]-3-(5-fluoranylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxidanylidene-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid"
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      "attested_by": {
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        "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-2-keto-7,7-dimethyl-norbornan-1-yl]methanesulfonic acid": [
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        "(2R,3S)-2-[2,4-bis(fluoranyl)phenyl]-3-(5-fluoranylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;[(1R,4S)-7,7-dimethyl-2-oxidanylidene-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid": [
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