1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one

C22H19F2N5O2 — CID 44538713

IUPAC1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one
SMILESC[C@@H](n1ccc(-c2ccccn2)cc1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O2/c1-15(29-9-7-16(10-21(29)30)20-4-2-3-8-26-20)22(31,12-28-14-25-13-27-28)18-6-5-17(23)11-19(18)24/h2-11,13-15,31H,12H2,1H3/t15-,22-/m1/s1
InChIKeyODGLPBCVQUQPRT-IVZQSRNASA-N
MW423.42 g/mol
LogP2.93
Rot. Bonds6

About 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one (PubChem CID 44538713) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one
PubChem CID44538713
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one
SMILESC[C@@H](n1ccc(-c2ccccn2)cc1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O2/c1-15(29-9-7-16(10-21(29)30)20-4-2-3-8-26-20)22(31,12-28-14-25-13-27-28)18-6-5-17(23)11-19(18)24/h2-11,13-15,31H,12H2,1H3/t15-,22-/m1/s1
InChIKeyODGLPBCVQUQPRT-IVZQSRNASA-N
XLogP2.93
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one?
The IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one (CID 44538713) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one.
What is the SMILES notation for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one?
The canonical SMILES for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one is C[C@@H](n1ccc(-c2ccccn2)cc1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one?
The InChIKey is ODGLPBCVQUQPRT-IVZQSRNASA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-15(29-9-7-16(10-21(29)30)20-4-2-3-8-26-20)22(31,12-28-14-25-13-27-28)18-6-5-17(23)11-19(18)24/h2-11,13-15,31H,12H2,1H3/t15-,22-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one?
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one has a molecular weight of 423.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-pyridin-2-ylpyridin-2-one is sourced from PubChem (CID 44538713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).