1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C37H32ClF4N5O6S — CID 11643504

IUPAC1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)NCCCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C37H32ClF4N5O6S/c1-53-25-14-16-30(27(19-25)35(49)43-17-5-8-34(48)44-21-22-9-12-24(38)13-10-22)47-31(20-33(46-47)37(40,41)42)36(50)45-29-15-11-23(18-28(29)39)26-6-3-4-7-32(26)54(2,51)52/h3-4,6-7,9-16,18-20H,5,8,17,21H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)
InChIKeyIQHFFECFFJEFPF-UHFFFAOYSA-N
MW786.20 g/mol
LogP6.84
Rot. Bonds13

About 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11643504) has the molecular formula C37H32ClF4N5O6S and a molecular weight of 786.20 g/mol. Its IUPAC name is 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11643504
Molecular FormulaC37H32ClF4N5O6S
Molecular Weight786.20 g/mol
Exact Mass785.17
IUPAC Name1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)NCCCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C37H32ClF4N5O6S/c1-53-25-14-16-30(27(19-25)35(49)43-17-5-8-34(48)44-21-22-9-12-24(38)13-10-22)47-31(20-33(46-47)37(40,41)42)36(50)45-29-15-11-23(18-28(29)39)26-6-3-4-7-32(26)54(2,51)52/h3-4,6-7,9-16,18-20H,5,8,17,21H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)
InChIKeyIQHFFECFFJEFPF-UHFFFAOYSA-N
XLogP6.84
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.20
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11643504) is 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(C(=O)NCCCC(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IQHFFECFFJEFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF4N5O6S/c1-53-25-14-16-30(27(19-25)35(49)43-17-5-8-34(48)44-21-22-9-12-24(38)13-10-22)47-31(20-33(46-47)37(40,41)42)36(50)45-29-15-11-23(18-28(29)39)26-6-3-4-7-32(26)54(2,51)52/h3-4,6-7,9-16,18-20H,5,8,17,21H2,1-2H3,(H,43,49)(H,44,48)(H,45,50).
What are the key properties of 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 786.20 g/mol, XLogP of 6.84, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11643504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).