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

C30H20Cl3F2N3O5S — CID 129031458

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

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide (PubChem CID 129031458) has the molecular formula C30H20Cl3F2N3O5S and a molecular weight of 678.93 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]-2-hydroxypropane-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]-2-hydroxypropane-1-sulfonamide
• PubChem CID: 129031458
• Molecular Formula: C30H20Cl3F2N3O5S
• Molecular Weight: 678.93 g/mol
• Exact Mass: 677.02
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide
• SMILES: CC(O)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C30H20Cl3F2N3O5S/c1-15(39)14-44(42,43)37-24-10-9-23(34)26(27(24)35)28(40)20-13-38(30(41)25-21(32)3-2-4-22(25)33)29-19(20)11-17(12-36-29)16-5-7-18(31)8-6-16/h2-13,15,37,39H,14H2,1H3
• InChIKey: DBGBUIGEBIABED-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2-hydroxypropane-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]-2-hydroxypropane-1-sulfonamide (CID 129031458) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-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]-2-hydroxypropane-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]-2-hydroxypropane-1-sulfonamide is CC(O)CS(=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]-2-hydroxypropane-1-sulfonamide?

The InChIKey is DBGBUIGEBIABED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3F2N3O5S/c1-15(39)14-44(42,43)37-24-10-9-23(34)26(27(24)35)28(40)20-13-38(30(41)25-21(32)3-2-4-22(25)33)29-19(20)11-17(12-36-29)16-5-7-18(31)8-6-16/h2-13,15,37,39H,14H2,1H3.

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]-2-hydroxypropane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-hydroxypropane-1-sulfonamide has a molecular weight of 678.93 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 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]-2-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 129031458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).