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

C26H21F3N4O4S — CID 66725437

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cnccn2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O4S/c1-16-21(23-15-30-10-11-31-23)13-22(24(34)32-14-17-6-8-20(9-7-17)38(2,36)37)25(35)33(16)19-5-3-4-18(12-19)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,32,34)
InChIKeyZQKNFJDEJBNSLU-UHFFFAOYSA-N
MW542.54 g/mol
LogP3.96
Rot. Bonds6

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

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 66725437) has the molecular formula C26H21F3N4O4S and a molecular weight of 542.54 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID66725437
Molecular FormulaC26H21F3N4O4S
Molecular Weight542.54 g/mol
Exact Mass542.12
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cnccn2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O4S/c1-16-21(23-15-30-10-11-31-23)13-22(24(34)32-14-17-6-8-20(9-7-17)38(2,36)37)25(35)33(16)19-5-3-4-18(12-19)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,32,34)
InChIKeyZQKNFJDEJBNSLU-UHFFFAOYSA-N
XLogP3.96
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 66725437) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2cnccn2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is ZQKNFJDEJBNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4S/c1-16-21(23-15-30-10-11-31-23)13-22(24(34)32-14-17-6-8-20(9-7-17)38(2,36)37)25(35)33(16)19-5-3-4-18(12-19)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,32,34).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 542.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-pyrazin-2-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66725437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).