N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C48H42BBrCl2F4N6O10S2 — CID 162195728

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 162195728) has the molecular formula C48H42BBrCl2F4N6O10S2 and a molecular weight of 1164.64 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 162195728
• Molecular Formula: C48H42BBrCl2F4N6O10S2
• Molecular Weight: 1164.64 g/mol
• Exact Mass: 1162.10
• IUPAC Name: N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-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(-c4ccc(OC)cc4Cl)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.COc1ccc(B(O)O)c(Cl)c1
• InChI: InChI=1S/C24H20ClF2N3O4S.C17H14BrF2N3O3S.C7H8BClO3/c1-3-8-35(32,33)30-20-7-6-19(26)21(22(20)27)23(31)17-12-29-24-16(17)9-13(11-28-24)15-5-4-14(34-2)10-18(15)25;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;1-12-5-2-3-6(8(10)11)7(9)4-5/h4-7,9-12,30H,3,8H2,1-2H3,(H,28,29);3-4,6-8,23H,2,5H2,1H3,(H,21,22);2-4,10-11H,1H3
• InChIKey: ZQXIJHUEDDVOIA-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 242.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1164.64
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 162195728) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-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(-c4ccc(OC)cc4Cl)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.COc1ccc(B(O)O)c(Cl)c1.

What is the InChIKey of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is ZQXIJHUEDDVOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O4S.C17H14BrF2N3O3S.C7H8BClO3/c1-3-8-35(32,33)30-20-7-6-19(26)21(22(20)27)23(31)17-12-29-24-16(17)9-13(11-28-24)15-5-4-14(34-2)10-18(15)25;1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;1-12-5-2-3-6(8(10)11)7(9)4-5/h4-7,9-12,30H,3,8H2,1-2H3,(H,28,29);3-4,6-8,23H,2,5H2,1H3,(H,21,22);2-4,10-11H,1H3.

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

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 1164.64 g/mol, XLogP of 9.57, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(2-chloro-4-methoxyphenyl)boronic acid;N-[3-[5-(2-chloro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 162195728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).