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

C27H23F3N6O2S — CID 118322186

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

N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 118322186) has the molecular formula C27H23F3N6O2S and a molecular weight of 552.58 g/mol. Its IUPAC name is N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 118322186
• Molecular Formula: C27H23F3N6O2S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(/S(C)=N/C#N)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H23F3N6O2S/c1-17-22(24-11-12-33-35(24)2)14-23(26(38)36(17)20-6-4-5-19(13-20)27(28,29)30)25(37)32-15-18-7-9-21(10-8-18)39(3)34-16-31/h4-14H,15H2,1-3H3,(H,32,37)
• InChIKey: HDQPSVKVNMSANJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 105.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 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) is N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(/S(C)=N/C#N)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is HDQPSVKVNMSANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2S/c1-17-22(24-11-12-33-35(24)2)14-23(26(38)36(17)20-6-4-5-19(13-20)27(28,29)30)25(37)32-15-18-7-9-21(10-8-18)39(3)34-16-31/h4-14H,15H2,1-3H3,(H,32,37).

What are the key properties of N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(N-cyano-S-methylsulfinimidoyl)phenyl]methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118322186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).