(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

C19H15F3N4O — CID 141466776

IUPAC(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
SMILESC[C@@H](C#Cc1cncc(F)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H15F3N4O/c1-13(2-3-14-6-16(21)9-23-8-14)19(27,10-26-12-24-11-25-26)17-5-4-15(20)7-18(17)22/h4-9,11-13,27H,10H2,1H3/t13-,19+/m0/s1
InChIKeyWSDKBIROVITQCW-ORAYPTAESA-N
MW372.35 g/mol
LogP2.67
Rot. Bonds4

About (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

(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 (PubChem CID 141466776) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141466776
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name(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
SMILESC[C@@H](C#Cc1cncc(F)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H15F3N4O/c1-13(2-3-14-6-16(21)9-23-8-14)19(27,10-26-12-24-11-25-26)17-5-4-15(20)7-18(17)22/h4-9,11-13,27H,10H2,1H3/t13-,19+/m0/s1
InChIKeyWSDKBIROVITQCW-ORAYPTAESA-N
XLogP2.67
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-methoxy-3-pyridinyl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466771
(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
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluoro-3-methylphenyl)ethynyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25020633
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(1R,2R)-2-(2,4-difluorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482139
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](C#Cc1cncc(F)c1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (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?
The InChIKey is WSDKBIROVITQCW-ORAYPTAESA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-13(2-3-14-6-16(21)9-23-8-14)19(27,10-26-12-24-11-25-26)17-5-4-15(20)7-18(17)22/h4-9,11-13,27H,10H2,1H3/t13-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).