6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one

C33H28F3N5O4S2 — CID 171828161

About 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one

6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171828161) has the molecular formula C33H28F3N5O4S2 and a molecular weight of 679.75 g/mol. Its IUPAC name is 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171828161
• Molecular Formula: C33H28F3N5O4S2
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.15
• IUPAC Name: 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one
• SMILES: CSCCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3c2cc(-c2cnn(C(F)(F)F)c2)n3S(=O)(=O)c2ccc(C)cc2)cc1=O
• InChI: InChI=1S/C33H28F3N5O4S2/c1-21-9-11-24(12-10-21)47(44,45)41-29(23-17-37-40(18-23)33(34,35)36)15-26-28(19-38(2)32(43)31(26)41)25-16-30(42)39(13-14-46-3)20-27(25)22-7-5-4-6-8-22/h4-12,15-20H,13-14H2,1-3H3
• InChIKey: KCGIJWLCIYQGGQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 100.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one (CID 171828161) is 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one is CSCCn1cc(-c2ccccc2)c(-c2cn(C)c(=O)c3c2cc(-c2cnn(C(F)(F)F)c2)n3S(=O)(=O)c2ccc(C)cc2)cc1=O.

What is the InChIKey of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is KCGIJWLCIYQGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O4S2/c1-21-9-11-24(12-10-21)47(44,45)41-29(23-17-37-40(18-23)33(34,35)36)15-26-28(19-38(2)32(43)31(26)41)25-16-30(42)39(13-14-46-3)20-27(25)22-7-5-4-6-8-22/h4-12,15-20H,13-14H2,1-3H3.

What are the key properties of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one?

6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 679.75 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-(4-methylphenyl)sulfonyl-4-[1-(2-methylsulfanylethyl)-2-oxo-5-phenyl-4-pyridinyl]-2-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171828161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).