6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H27F3N4O6S — CID 66725853

About 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 66725853) has the molecular formula C27H27F3N4O6S and a molecular weight of 592.60 g/mol. Its IUPAC name is 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 66725853
• Molecular Formula: C27H27F3N4O6S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.16
• IUPAC Name: 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)NNC(=O)C(C)C)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N4O6S/c1-15(2)23(35)32-33-24(36)21-12-16(3)34(19-7-5-6-18(13-19)27(28,29)30)26(38)22(21)25(37)31-14-17-8-10-20(11-9-17)41(4,39)40/h5-13,15H,14H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)
• InChIKey: OJKHUZUXFZYVST-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 143.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 66725853) is 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1cc(C(=O)NNC(=O)C(C)C)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is OJKHUZUXFZYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O6S/c1-15(2)23(35)32-33-24(36)21-12-16(3)34(19-7-5-6-18(13-19)27(28,29)30)26(38)22(21)25(37)31-14-17-8-10-20(11-9-17)41(4,39)40/h5-13,15H,14H2,1-4H3,(H,31,37)(H,32,35)(H,33,36).

What are the key properties of 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 592.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66725853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).