N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

C38H32ClF4N5O4S — CID 19783229

About N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 19783229) has the molecular formula C38H32ClF4N5O4S and a molecular weight of 766.22 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
• PubChem CID: 19783229
• Molecular Formula: C38H32ClF4N5O4S
• Molecular Weight: 766.22 g/mol
• Exact Mass: 765.18
• IUPAC Name: N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
• SMILES: CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
• InChI: InChI=1S/C38H32ClF4N5O4S/c1-3-5-13-32-28(34(22-44)48(46-32)33-21-25(45-36(49)4-2)17-18-29(33)38(41,42)43)19-24-16-15-23(20-31(24)40)26-10-7-9-14-35(26)53(51,52)47-37(50)27-11-6-8-12-30(27)39/h6-12,14-18,20-21H,3-5,13,19H2,1-2H3,(H,45,49)(H,47,50)
• InChIKey: IDXWNAALNZJUFJ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 133.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.22
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?

The IUPAC name of N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 19783229) is N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.

What is the SMILES notation for N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?

The canonical SMILES for N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F.

What is the InChIKey of N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?

The InChIKey is IDXWNAALNZJUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClF4N5O4S/c1-3-5-13-32-28(34(22-44)48(46-32)33-21-25(45-36(49)4-2)17-18-29(33)38(41,42)43)19-24-16-15-23(20-31(24)40)26-10-7-9-14-35(26)53(51,52)47-37(50)27-11-6-8-12-30(27)39/h6-12,14-18,20-21H,3-5,13,19H2,1-2H3,(H,45,49)(H,47,50).

What are the key properties of N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?

N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 766.22 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-butyl-5-cyano-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 19783229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).