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

C38H35ClF4N6O6S — CID 11593059

IUPAC1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]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)N[C@@H](CCCN)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C38H35ClF4N6O6S/c1-55-25-14-16-31(27(19-25)35(50)47-30(7-5-17-44)36(51)45-21-22-9-12-24(39)13-10-22)49-32(20-34(48-49)38(41,42)43)37(52)46-29-15-11-23(18-28(29)40)26-6-3-4-8-33(26)56(2,53)54/h3-4,6,8-16,18-20,30H,5,7,17,21,44H2,1-2H3,(H,45,51)(H,46,52)(H,47,50)/t30-/m0/s1
InChIKeyQXJKKZCZZIFDTB-PMERELPUSA-N
MW815.25 g/mol
LogP6.17
Rot. Bonds14

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

1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11593059) has the molecular formula C38H35ClF4N6O6S and a molecular weight of 815.25 g/mol. Its IUPAC name is 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11593059
Molecular FormulaC38H35ClF4N6O6S
Molecular Weight815.25 g/mol
Exact Mass814.20
IUPAC Name1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]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)N[C@@H](CCCN)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C38H35ClF4N6O6S/c1-55-25-14-16-31(27(19-25)35(50)47-30(7-5-17-44)36(51)45-21-22-9-12-24(39)13-10-22)49-32(20-34(48-49)38(41,42)43)37(52)46-29-15-11-23(18-28(29)40)26-6-3-4-8-33(26)56(2,53)54/h3-4,6,8-16,18-20,30H,5,7,17,21,44H2,1-2H3,(H,45,51)(H,46,52)(H,47,50)/t30-/m0/s1
InChIKeyQXJKKZCZZIFDTB-PMERELPUSA-N
XLogP6.17
TPSA174.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.25
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]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-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11593059) is 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]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)N[C@@H](CCCN)C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QXJKKZCZZIFDTB-PMERELPUSA-N. The full InChI is InChI=1S/C38H35ClF4N6O6S/c1-55-25-14-16-31(27(19-25)35(50)47-30(7-5-17-44)36(51)45-21-22-9-12-24(39)13-10-22)49-32(20-34(48-49)38(41,42)43)37(52)46-29-15-11-23(18-28(29)40)26-6-3-4-8-33(26)56(2,53)54/h3-4,6,8-16,18-20,30H,5,7,17,21,44H2,1-2H3,(H,45,51)(H,46,52)(H,47,50)/t30-/m0/s1.
What are the key properties of 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 815.25 g/mol, XLogP of 6.17, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-5-amino-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11593059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).