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

C21H17F2N7O — CID 69318435

IUPAC4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1-c1cnn(C(CO)C(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C21H17F2N7O/c22-16-1-2-18(20(23)5-16)19(10-29-13-26-12-28-29)21(11-31)30-9-15(8-27-30)17-3-4-25-7-14(17)6-24/h1-5,7-9,12-13,19,21,31H,10-11H2
InChIKeyVXZRIWIGAJIVSE-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.70
Rot. Bonds7

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

4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile (PubChem CID 69318435) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
PubChem CID69318435
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1-c1cnn(C(CO)C(Cn2cncn2)c2ccc(F)cc2F)c1
InChIInChI=1S/C21H17F2N7O/c22-16-1-2-18(20(23)5-16)19(10-29-13-26-12-28-29)21(11-31)30-9-15(8-27-30)17-3-4-25-7-14(17)6-24/h1-5,7-9,12-13,19,21,31H,10-11H2
InChIKeyVXZRIWIGAJIVSE-UHFFFAOYSA-N
XLogP2.70
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
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
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
CID 123566489
4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine
CID 143323406
1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
CID 142163619
[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone
CID 67148608
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66999520
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 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) is 4-[1-[3-(2,4-difluorophenyl)-1-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-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile is N#Cc1cnccc1-c1cnn(C(CO)C(Cn2cncn2)c2ccc(F)cc2F)c1.
What is the InChIKey of 4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
The InChIKey is VXZRIWIGAJIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c22-16-1-2-18(20(23)5-16)19(10-29-13-26-12-28-29)21(11-31)30-9-15(8-27-30)17-3-4-25-7-14(17)6-24/h1-5,7-9,12-13,19,21,31H,10-11H2.
What are the key properties of 4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile?
4-[1-[3-(2,4-difluorophenyl)-1-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 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 69318435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).