6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H23F3N4O4S — CID 66725353

IUPAC6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O4S/c1-16-21(23-12-13-31-32(23)2)14-22(24(34)30-15-17-4-10-20(11-5-17)38(3,36)37)25(35)33(16)19-8-6-18(7-9-19)26(27,28)29/h4-14H,15H2,1-3H3,(H,30,34)
InChIKeyMDJHHSMKASLBMV-UHFFFAOYSA-N
MW544.56 g/mol
LogP3.90
Rot. Bonds6

About 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 66725353) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID66725353
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O4S/c1-16-21(23-12-13-31-32(23)2)14-22(24(34)30-15-17-4-10-20(11-5-17)38(3,36)37)25(35)33(16)19-8-6-18(7-9-19)26(27,28)29/h4-14H,15H2,1-3H3,(H,30,34)
InChIKeyMDJHHSMKASLBMV-UHFFFAOYSA-N
XLogP3.90
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Alvelestat
CID 46861623
US10766878, Example 18
CID 134203415
US10766878, Example 1
CID 134203421
7-benzyl-3-(phenylsulfonyl)-1,6,7-tetrahydro-2H-pyrazolo[3,4-h]quinolin-2-one
CID 54613635
3-(Benzenesulfonyl)-7-benzyl-1-methyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190668
Alvelestat tosylate
CID 46861622
N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
CID 42945851
N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 118322186
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 118322192
6-methyl-5-(2-methylpyrazol-3-yl)-N-[[4-(methylsulfonodiimidoyl)phenyl]methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 118322197
6-methyl-5-(2-methylpyrazol-3-yl)-N-[[4-(methylsulfonimidoyl)phenyl]methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 118322200
6-methyl-5-(2-methylpyrazol-3-yl)-N-[[4-(methylsulfinimidoyl)phenyl]methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 118322205

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 66725353) is 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is MDJHHSMKASLBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-16-21(23-12-13-31-32(23)2)14-22(24(34)30-15-17-4-10-20(11-5-17)38(3,36)37)25(35)33(16)19-8-6-18(7-9-19)26(27,28)29/h4-14H,15H2,1-3H3,(H,30,34).
What are the key properties of 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66725353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).