N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide

C31H22Cl3F2N3O4S — CID 118194079

About N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide (PubChem CID 118194079) has the molecular formula C31H22Cl3F2N3O4S and a molecular weight of 676.96 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide
• PubChem CID: 118194079
• Molecular Formula: C31H22Cl3F2N3O4S
• Molecular Weight: 676.96 g/mol
• Exact Mass: 675.04
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide
• SMILES: CCCS(=O)(=O)N(C)c1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C31H22Cl3F2N3O4S/c1-3-13-44(42,43)38(2)25-12-11-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)5-4-6-23(26)34)30-20(21)14-18(15-37-30)17-7-9-19(32)10-8-17/h4-12,14-16H,3,13H2,1-2H3
• InChIKey: HGYJEZBNUPYWHB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 89.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.96
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide (CID 118194079) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide is CCCS(=O)(=O)N(C)c1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide?

The InChIKey is HGYJEZBNUPYWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl3F2N3O4S/c1-3-13-44(42,43)38(2)25-12-11-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)5-4-6-23(26)34)30-20(21)14-18(15-37-30)17-7-9-19(32)10-8-17/h4-12,14-16H,3,13H2,1-2H3.

What are the key properties of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide has a molecular weight of 676.96 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 118194079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).