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

C24H16BrCl2F2N3O4S — CID 123582621

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

N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 123582621) has the molecular formula C24H16BrCl2F2N3O4S and a molecular weight of 631.28 g/mol. Its IUPAC name is N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 123582621
• Molecular Formula: C24H16BrCl2F2N3O4S
• Molecular Weight: 631.28 g/mol
• Exact Mass: 628.94
• IUPAC Name: N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)c(C(=O)c4c(Cl)cccc4Cl)c23)c1F
• InChI: InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)32-16-7-6-15(28)20(21(16)29)22(33)11-9-30-24-17(11)18(12(25)10-31-24)23(34)19-13(26)4-3-5-14(19)27/h3-7,9-10,32H,2,8H2,1H3,(H,30,31)
• InChIKey: PMLOOCIGQREGAB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.28
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 123582621) is N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)c(C(=O)c4c(Cl)cccc4Cl)c23)c1F.

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

The InChIKey is PMLOOCIGQREGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)32-16-7-6-15(28)20(21(16)29)22(33)11-9-30-24-17(11)18(12(25)10-31-24)23(34)19-13(26)4-3-5-14(19)27/h3-7,9-10,32H,2,8H2,1H3,(H,30,31).

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

N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 631.28 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-bromo-4-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 123582621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).