(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

C20H18F2N4O2 — CID 141466771

IUPAC(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
SMILESCOc1ccc(C#C[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cn1
InChIInChI=1S/C20H18F2N4O2/c1-14(3-4-15-5-8-19(28-2)24-10-15)20(27,11-26-13-23-12-25-26)17-7-6-16(21)9-18(17)22/h5-10,12-14,27H,11H2,1-2H3/t14-,20+/m0/s1
InChIKeyIOAOWPPBFNDVLW-VBKZILBWSA-N
MW384.39 g/mol
LogP2.54
Rot. Bonds5

About (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

(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 (PubChem CID 141466771) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141466771
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name(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
SMILESCOc1ccc(C#C[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cn1
InChIInChI=1S/C20H18F2N4O2/c1-14(3-4-15-5-8-19(28-2)24-10-15)20(27,11-26-13-23-12-25-26)17-7-6-16(21)9-18(17)22/h5-10,12-14,27H,11H2,1-2H3/t14-,20+/m0/s1
InChIKeyIOAOWPPBFNDVLW-VBKZILBWSA-N
XLogP2.54
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.54
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-(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
(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)-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
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(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
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
CID 68644724

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C#C[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cn1.
What is the InChIKey of (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?
The InChIKey is IOAOWPPBFNDVLW-VBKZILBWSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-14(3-4-15-5-8-19(28-2)24-10-15)20(27,11-26-13-23-12-25-26)17-7-6-16(21)9-18(17)22/h5-10,12-14,27H,11H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.39 g/mol, XLogP of 2.54, 5 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-(6-methoxy-3-pyridinyl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol is sourced from PubChem (CID 141466771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).