1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

C23H21F3N6O2 — CID 91371100

IUPAC1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)cnn1C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F3N6O2/c1-14-19(22(33)30-18-6-3-16(24)4-7-18)10-28-32(14)15(2)23(34,11-31-13-27-12-29-31)20-8-5-17(25)9-21(20)26/h3-10,12-13,15,34H,11H2,1-2H3,(H,30,33)
InChIKeyKOIVUMTZVZBVCQ-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.60
Rot. Bonds7

About 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 91371100) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID91371100
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)cnn1C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F3N6O2/c1-14-19(22(33)30-18-6-3-16(24)4-7-18)10-28-32(14)15(2)23(34,11-31-13-27-12-29-31)20-8-5-17(25)9-21(20)26/h3-10,12-13,15,34H,11H2,1-2H3,(H,30,33)
InChIKeyKOIVUMTZVZBVCQ-UHFFFAOYSA-N
XLogP3.60
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide
CID 68645024
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 67556562
4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
CID 15481717
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
(2R,3R)-3-(5-chloro-7-fluoro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644553

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (CID 91371100) is 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2)cnn1C(C)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is KOIVUMTZVZBVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-14-19(22(33)30-18-6-3-16(24)4-7-18)10-28-32(14)15(2)23(34,11-31-13-27-12-29-31)20-8-5-17(25)9-21(20)26/h3-10,12-13,15,34H,11H2,1-2H3,(H,30,33).
What are the key properties of 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91371100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).