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

C26H25F3N4O7S — CID 66725789

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

4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 66725789) has the molecular formula C26H25F3N4O7S and a molecular weight of 594.57 g/mol. Its IUPAC name is 4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 66725789
• Molecular Formula: C26H25F3N4O7S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.14
• IUPAC Name: 4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: COCC(=O)NNC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C(=O)NCc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C26H25F3N4O7S/c1-15-11-20(23(35)32-31-21(34)14-40-2)22(24(36)30-13-16-7-9-19(10-8-16)41(3,38)39)25(37)33(15)18-6-4-5-17(12-18)26(27,28)29/h4-12H,13-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)
• InChIKey: JOEVSZJDVZGKGS-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 152.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 66725789) is 4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COCC(=O)NNC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C(=O)NCc1ccc(S(C)(=O)=O)cc1.

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

The InChIKey is JOEVSZJDVZGKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O7S/c1-15-11-20(23(35)32-31-21(34)14-40-2)22(24(36)30-13-16-7-9-19(10-8-16)41(3,38)39)25(37)33(15)18-6-4-5-17(12-18)26(27,28)29/h4-12H,13-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,35).

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

4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 594.57 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2-methoxyacetyl)amino]carbamoyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66725789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).