4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile

C21H17F2N7O — CID 67148304

IUPAC4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
SMILESC[C@@](O)([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cc(-c2ccncc2C#N)cn1
InChIInChI=1S/C21H17F2N7O/c1-21(31,30-10-15(9-27-30)17-4-5-25-8-14(17)7-24)19(11-29-13-26-12-28-29)18-3-2-16(22)6-20(18)23/h2-6,8-10,12-13,19,31H,11H2,1H3/t19-,21+/m0/s1
InChIKeyFNYCJESAQCUYGF-PZJWPPBQSA-N
MW421.41 g/mol
LogP2.84
Rot. Bonds6

About 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile

4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile (PubChem CID 67148304) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
PubChem CID67148304
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
SMILESC[C@@](O)([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cc(-c2ccncc2C#N)cn1
InChIInChI=1S/C21H17F2N7O/c1-21(31,30-10-15(9-27-30)17-4-5-25-8-14(17)7-24)19(11-29-13-26-12-28-29)18-3-2-16(22)6-20(18)23/h2-6,8-10,12-13,19,31H,11H2,1H3/t19-,21+/m0/s1
InChIKeyFNYCJESAQCUYGF-PZJWPPBQSA-N
XLogP2.84
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
CID 69318435
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
(2R,3S)-2-(2,4-difluorophenyl)-3-(4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butan-2-ol
CID 70038788
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine
CID 139661661
[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
CID 95731722
[(1S,2S)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
CID 95731719
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
CID 57206594
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
(2S,3R)-2-(2,5-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 124577307

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile (CID 67148304) is 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile is C[C@@](O)([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cc(-c2ccncc2C#N)cn1.
What is the InChIKey of 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
The InChIKey is FNYCJESAQCUYGF-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H17F2N7O/c1-21(31,30-10-15(9-27-30)17-4-5-25-8-14(17)7-24)19(11-29-13-26-12-28-29)18-3-2-16(22)6-20(18)23/h2-6,8-10,12-13,19,31H,11H2,1H3/t19-,21+/m0/s1.
What are the key properties of 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile has a molecular weight of 421.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 67148304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).