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

C31H22Cl3F2N3O5S — CID 130339529

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

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methoxypropane-1-sulfonamide (PubChem CID 130339529) has the molecular formula C31H22Cl3F2N3O5S and a molecular weight of 692.96 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]-3-methoxypropane-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]-3-methoxypropane-1-sulfonamide
• PubChem CID: 130339529
• Molecular Formula: C31H22Cl3F2N3O5S
• Molecular Weight: 692.96 g/mol
• Exact Mass: 691.03
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methoxypropane-1-sulfonamide
• SMILES: COCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C31H22Cl3F2N3O5S/c1-44-12-3-13-45(42,43)38-25-11-10-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)4-2-5-23(26)34)30-20(21)14-18(15-37-30)17-6-8-19(32)9-7-17/h2,4-11,14-16,38H,3,12-13H2,1H3
• InChIKey: XESSQMCPLCYURC-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.96
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-3-methoxypropane-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]-3-methoxypropane-1-sulfonamide (CID 130339529) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methoxypropane-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]-3-methoxypropane-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]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)Nc1ccc(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]-3-methoxypropane-1-sulfonamide?

The InChIKey is XESSQMCPLCYURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl3F2N3O5S/c1-44-12-3-13-45(42,43)38-25-11-10-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)4-2-5-23(26)34)30-20(21)14-18(15-37-30)17-6-8-19(32)9-7-17/h2,4-11,14-16,38H,3,12-13H2,1H3.

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]-3-methoxypropane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 692.96 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 130339529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).