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

C36H30ClF4N5O6S — CID 11621922

IUPAC1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-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](C)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C36H30ClF4N5O6S/c1-20(33(47)42-19-21-8-11-23(37)12-9-21)43-34(48)26-17-24(52-2)13-15-29(26)46-30(18-32(45-46)36(39,40)41)35(49)44-28-14-10-22(16-27(28)38)25-6-4-5-7-31(25)53(3,50)51/h4-18,20H,19H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)/t20-/m0/s1
InChIKeyGYMCEUROQLWCNJ-FQEVSTJZSA-N
MW772.18 g/mol
LogP6.45
Rot. Bonds11

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

1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11621922) has the molecular formula C36H30ClF4N5O6S and a molecular weight of 772.18 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11621922
Molecular FormulaC36H30ClF4N5O6S
Molecular Weight772.18 g/mol
Exact Mass771.15
IUPAC Name1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-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](C)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C36H30ClF4N5O6S/c1-20(33(47)42-19-21-8-11-23(37)12-9-21)43-34(48)26-17-24(52-2)13-15-29(26)46-30(18-32(45-46)36(39,40)41)35(49)44-28-14-10-22(16-27(28)38)25-6-4-5-7-31(25)53(3,50)51/h4-18,20H,19H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)/t20-/m0/s1
InChIKeyGYMCEUROQLWCNJ-FQEVSTJZSA-N
XLogP6.45
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.18
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11621922) is 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-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)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-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](C)C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GYMCEUROQLWCNJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C36H30ClF4N5O6S/c1-20(33(47)42-19-21-8-11-23(37)12-9-21)43-34(48)26-17-24(52-2)13-15-29(26)46-30(18-32(45-46)36(39,40)41)35(49)44-28-14-10-22(16-27(28)38)25-6-4-5-7-31(25)53(3,50)51/h4-18,20H,19H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)/t20-/m0/s1.
What are the key properties of 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 772.18 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11621922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).