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

C46H53BrF4N8O8S2 — CID 167555621

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 167555621) has the molecular formula C46H53BrF4N8O8S2 and a molecular weight of 1066.01 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 167555621
• Molecular Formula: C46H53BrF4N8O8S2
• Molecular Weight: 1066.01 g/mol
• Exact Mass: 1064.25
• IUPAC Name: N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CC1CNCC(C)O1.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(N4CC(C)OC(C)C4)cc23)c1F
• InChI: InChI=1S/C23H26F2N4O4S.C17H14BrF2N3O3S.C6H13NO/c1-4-7-34(31,32)28-19-6-5-18(24)20(21(19)25)22(30)17-10-27-23-16(17)8-15(9-26-23)29-11-13(2)33-14(3)12-29;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;1-5-3-7-4-6(2)8-5/h5-6,8-10,13-14,28H,4,7,11-12H2,1-3H3,(H,26,27);3-4,6-8,23H,2,5H2,1H3,(H,21,22);5-7H,3-4H2,1-2H3
• InChIKey: CYYORHVXTJWTMD-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 217.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.01
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 167555621) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CC1CNCC(C)O1.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(N4CC(C)OC(C)C4)cc23)c1F.

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

The InChIKey is CYYORHVXTJWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S.C17H14BrF2N3O3S.C6H13NO/c1-4-7-34(31,32)28-19-6-5-18(24)20(21(19)25)22(30)17-10-27-23-16(17)8-15(9-26-23)29-11-13(2)33-14(3)12-29;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;1-5-3-7-4-6(2)8-5/h5-6,8-10,13-14,28H,4,7,11-12H2,1-3H3,(H,26,27);3-4,6-8,23H,2,5H2,1H3,(H,21,22);5-7H,3-4H2,1-2H3.

What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 1066.01 g/mol, XLogP of 8.21, 13 rotatable bonds, 5 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;2,6-dimethylmorpholine;N-[3-[5-(2,6-dimethylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 167555621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).