(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol

C18H14F3N5O — CID 141466780

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
SMILESC[C@@H](C#Cc1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H14F3N5O/c1-12(2-5-17-16(21)7-22-9-24-17)18(27,8-26-11-23-10-25-26)14-4-3-13(19)6-15(14)20/h3-4,6-7,9-12,27H,8H2,1H3/t12-,18+/m0/s1
InChIKeyLZVCAJSQSXNWJN-KPZWWZAWSA-N
MW373.34 g/mol
LogP2.06
Rot. Bonds4

About (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol (PubChem CID 141466780) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
PubChem CID141466780
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
SMILESC[C@@H](C#Cc1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H14F3N5O/c1-12(2-5-17-16(21)7-22-9-24-17)18(27,8-26-11-23-10-25-26)14-4-3-13(19)6-15(14)20/h3-4,6-7,9-12,27H,8H2,1H3/t12-,18+/m0/s1
InChIKeyLZVCAJSQSXNWJN-KPZWWZAWSA-N
XLogP2.06
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-5-pyrimidin-5-yl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466775
(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoro-3-pyridinyl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466776
(2R,3S)-2-(2,4-difluorophenyl)-5-(6-methoxy-3-pyridinyl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466771
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid
CID 66546620
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
CID 174692046
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol (CID 141466780) is (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol is C[C@@H](C#Cc1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
The InChIKey is LZVCAJSQSXNWJN-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-12(2-5-17-16(21)7-22-9-24-17)18(27,8-26-11-23-10-25-26)14-4-3-13(19)6-15(14)20/h3-4,6-7,9-12,27H,8H2,1H3/t12-,18+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol has a molecular weight of 373.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol is sourced from PubChem (CID 141466780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).