N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride

C65H73BrClF6N13O9S3 — CID 167710427

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride (PubChem CID 167710427) has the molecular formula C65H73BrClF6N13O9S3 and a molecular weight of 1505.93 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride.

Molecular Properties

• Compound Name: N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride
• PubChem CID: 167710427
• Molecular Formula: C65H73BrClF6N13O9S3
• Molecular Weight: 1505.93 g/mol
• Exact Mass: 1503.36
• IUPAC Name: N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride
• SMILES: C1CCNCC1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCCCC4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CC[NH2+]CC4)cc23)c1F.[Cl-]
• InChI: InChI=1S/C22H24F2N4O3S.C21H23F2N5O3S.C17H14BrF2N3O3S.C5H11N.ClH/c1-2-10-32(30,31)27-18-7-6-17(23)19(20(18)24)21(29)16-13-26-22-15(16)11-14(12-25-22)28-8-4-3-5-9-28;1-2-9-32(30,31)27-17-4-3-16(22)18(19(17)23)20(29)15-12-26-21-14(15)10-13(11-25-21)28-7-5-24-6-8-28;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;1-2-4-6-5-3-1;/h6-7,11-13,27H,2-5,8-10H2,1H3,(H,25,26);3-4,10-12,24,27H,2,5-9H2,1H3,(H,25,26);3-4,6-8,23H,2,5H2,1H3,(H,21,22);6H,1-5H2;1H
• InChIKey: YUPCVMORQAZQOJ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 310.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1505.93
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride?

The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride (CID 167710427) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride.

What is the SMILES notation for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride?

The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride is C1CCNCC1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCCCC4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CC[NH2+]CC4)cc23)c1F.[Cl-].

What is the InChIKey of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride?

The InChIKey is YUPCVMORQAZQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S.C21H23F2N5O3S.C17H14BrF2N3O3S.C5H11N.ClH/c1-2-10-32(30,31)27-18-7-6-17(23)19(20(18)24)21(29)16-13-26-22-15(16)11-14(12-25-22)28-8-4-3-5-9-28;1-2-9-32(30,31)27-17-4-3-16(22)18(19(17)23)20(29)15-12-26-21-14(15)10-13(11-25-21)28-7-5-24-6-8-28;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;1-2-4-6-5-3-1;/h6-7,11-13,27H,2-5,8-10H2,1H3,(H,25,26);3-4,10-12,24,27H,2,5-9H2,1H3,(H,25,26);3-4,6-8,23H,2,5H2,1H3,(H,21,22);6H,1-5H2;1H.

What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride?

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride has a molecular weight of 1505.93 g/mol, XLogP of 7.57, 20 rotatable bonds, 8 hydrogen bond donors, and 15 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;N-[2,4-difluoro-3-(5-piperazin-4-ium-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-(5-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;piperidine;chloride is sourced from PubChem (CID 167710427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).