5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid

C32H20Br2F10N6O7S2 — CID 161097123

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid

5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid (PubChem CID 161097123) has the molecular formula C32H20Br2F10N6O7S2 and a molecular weight of 1014.47 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid
• PubChem CID: 161097123
• Molecular Formula: C32H20Br2F10N6O7S2
• Molecular Weight: 1014.47 g/mol
• Exact Mass: 1011.90
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid
• SMILES: Brc1cnc2[nH]ccc2c1.O=C(O)c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F.O=C(c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C16H9BrF5N3O3S.C9H6F5NO4S.C7H5BrN2/c17-7-3-8-9(5-24-15(8)23-4-7)14(26)12-10(18)1-2-11(13(12)19)25-29(27,28)6-16(20,21)22;10-4-1-2-5(7(11)6(4)8(16)17)15-20(18,19)3-9(12,13)14;8-6-3-5-1-2-9-7(5)10-4-6/h1-5,25H,6H2,(H,23,24);1-2,15H,3H2,(H,16,17);1-4H,(H,9,10)
• InChIKey: UHYAWMFYCGGZMB-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 204.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.47
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid (CID 161097123) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid is Brc1cnc2[nH]ccc2c1.O=C(O)c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F.O=C(c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid?

The InChIKey is UHYAWMFYCGGZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF5N3O3S.C9H6F5NO4S.C7H5BrN2/c17-7-3-8-9(5-24-15(8)23-4-7)14(26)12-10(18)1-2-11(13(12)19)25-29(27,28)6-16(20,21)22;10-4-1-2-5(7(11)6(4)8(16)17)15-20(18,19)3-9(12,13)14;8-6-3-5-1-2-9-7(5)10-4-6/h1-5,25H,6H2,(H,23,24);1-2,15H,3H2,(H,16,17);1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid?

5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid has a molecular weight of 1014.47 g/mol, XLogP of 8.43, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid is sourced from PubChem (CID 161097123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).