1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile

C38H26N4O4S — CID 66553470

About 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile

1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile (PubChem CID 66553470) has the molecular formula C38H26N4O4S and a molecular weight of 634.72 g/mol. Its IUPAC name is 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile
• PubChem CID: 66553470
• Molecular Formula: C38H26N4O4S
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.17
• IUPAC Name: 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile
• SMILES: Cc1cc(-c2ccccc2)n(-c2ccc(S(=O)(=O)c3ccc(-n4c(-c5ccccc5)cc(C)c(C#N)c4=O)cc3)cc2)c(=O)c1C#N
• InChI: InChI=1S/C38H26N4O4S/c1-25-21-35(27-9-5-3-6-10-27)41(37(43)33(25)23-39)29-13-17-31(18-14-29)47(45,46)32-19-15-30(16-20-32)42-36(28-11-7-4-8-12-28)22-26(2)34(24-40)38(42)44/h3-22H,1-2H3
• InChIKey: BILKTAGKVILDON-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 125.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile?

The IUPAC name of 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile (CID 66553470) is 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile?

The canonical SMILES for 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile is Cc1cc(-c2ccccc2)n(-c2ccc(S(=O)(=O)c3ccc(-n4c(-c5ccccc5)cc(C)c(C#N)c4=O)cc3)cc2)c(=O)c1C#N.

What is the InChIKey of 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile?

The InChIKey is BILKTAGKVILDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4O4S/c1-25-21-35(27-9-5-3-6-10-27)41(37(43)33(25)23-39)29-13-17-31(18-14-29)47(45,46)32-19-15-30(16-20-32)42-36(28-11-7-4-8-12-28)22-26(2)34(24-40)38(42)44/h3-22H,1-2H3.

What are the key properties of 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile?

1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile has a molecular weight of 634.72 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-cyano-4-methyl-2-oxo-6-phenyl-1-pyridinyl)phenyl]sulfonylphenyl]-4-methyl-2-oxo-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 66553470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).