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

C36H30ClF4N5O6S — CID 11657837

IUPAC1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]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)NCCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C36H30ClF4N5O6S/c1-52-24-12-14-29(26(18-24)34(48)42-16-15-33(47)43-20-21-7-10-23(37)11-8-21)46-30(19-32(45-46)36(39,40)41)35(49)44-28-13-9-22(17-27(28)38)25-5-3-4-6-31(25)53(2,50)51/h3-14,17-19H,15-16,20H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)
InChIKeyNVPRCXZGYGAVOP-UHFFFAOYSA-N
MW772.18 g/mol
LogP6.45
Rot. Bonds12

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

1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11657837) has the molecular formula C36H30ClF4N5O6S and a molecular weight of 772.18 g/mol. Its IUPAC name is 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11657837
Molecular FormulaC36H30ClF4N5O6S
Molecular Weight772.18 g/mol
Exact Mass771.15
IUPAC Name1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]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)NCCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C36H30ClF4N5O6S/c1-52-24-12-14-29(26(18-24)34(48)42-16-15-33(47)43-20-21-7-10-23(37)11-8-21)46-30(19-32(45-46)36(39,40)41)35(49)44-28-13-9-22(17-27(28)38)25-5-3-4-6-31(25)53(2,50)51/h3-14,17-19H,15-16,20H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)
InChIKeyNVPRCXZGYGAVOP-UHFFFAOYSA-N
XLogP6.45
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

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

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Related Compounds

N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11556639
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11650573
1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11621941
2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
CID 70326361
1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578467
tert-butyl N-[[2-[5-[[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 11433942
1-[2-(aminomethyl)phenyl]-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11786644
N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595241
methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate
CID 70326218
N-(2-hydroxyphenyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 58630067
ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 57035702
2-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 21366647

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11657837) is 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]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)NCCC(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NVPRCXZGYGAVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF4N5O6S/c1-52-24-12-14-29(26(18-24)34(48)42-16-15-33(47)43-20-21-7-10-23(37)11-8-21)46-30(19-32(45-46)36(39,40)41)35(49)44-28-13-9-22(17-27(28)38)25-5-3-4-6-31(25)53(2,50)51/h3-14,17-19H,15-16,20H2,1-2H3,(H,42,48)(H,43,47)(H,44,49).
What are the key properties of 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]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, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11657837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).