N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide

C32H35F3N6O3 — CID 118711176

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide (PubChem CID 118711176) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide
• PubChem CID: 118711176
• Molecular Formula: C32H35F3N6O3
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.27
• IUPAC Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide
• SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(F)(F)F)CC4)c4ccc(C)cc34)cc2)c1C
• InChI: InChI=1S/C32H35F3N6O3/c1-4-5-29(42)26-17-36-41(22(26)3)24-9-7-23(8-10-24)37-31(44)27-18-40(28-11-6-21(2)16-25(27)28)19-30(43)39-14-12-38(13-15-39)20-32(33,34)35/h6-11,16-18H,4-5,12-15,19-20H2,1-3H3,(H,37,44)
• InChIKey: KMDRIMHUTXEWQF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide (CID 118711176) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide.

What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(F)(F)F)CC4)c4ccc(C)cc34)cc2)c1C.

What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

The InChIKey is KMDRIMHUTXEWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-4-5-29(42)26-17-36-41(22(26)3)24-9-7-23(8-10-24)37-31(44)27-18-40(28-11-6-21(2)16-25(27)28)19-30(43)39-14-12-38(13-15-39)20-32(33,34)35/h6-11,16-18H,4-5,12-15,19-20H2,1-3H3,(H,37,44).

What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide has a molecular weight of 608.67 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 118711176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).