3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

C31H25ClN4O3S — CID 22485070

About 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22485070) has the molecular formula C31H25ClN4O3S and a molecular weight of 569.09 g/mol. Its IUPAC name is 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
• PubChem CID: 22485070
• Molecular Formula: C31H25ClN4O3S
• Molecular Weight: 569.09 g/mol
• Exact Mass: 568.13
• IUPAC Name: 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c3nc(C)n(Cc4ccc(C#Cc5ccccc5)cc4Cl)c3n2)cc1
• InChI: InChI=1S/C31H25ClN4O3S/c1-20-9-15-26(16-10-20)40(38,39)35-31(37)28-17-21(2)29-30(34-28)36(22(3)33-29)19-25-14-13-24(18-27(25)32)12-11-23-7-5-4-6-8-23/h4-10,13-18H,19H2,1-3H3,(H,35,37)
• InChIKey: PWESLPSMJWWPBB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.09
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

The IUPAC name of 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (CID 22485070) is 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.

What is the SMILES notation for 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

The canonical SMILES for 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)c3nc(C)n(Cc4ccc(C#Cc5ccccc5)cc4Cl)c3n2)cc1.

What is the InChIKey of 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

The InChIKey is PWESLPSMJWWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O3S/c1-20-9-15-26(16-10-20)40(38,39)35-31(37)28-17-21(2)29-30(34-28)36(22(3)33-29)19-25-14-13-24(18-27(25)32)12-11-23-7-5-4-6-8-23/h4-10,13-18H,19H2,1-3H3,(H,35,37).

What are the key properties of 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?

3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 569.09 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22485070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).