N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C31H19F4N5O5S — CID 53261840

About N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53261840) has the molecular formula C31H19F4N5O5S and a molecular weight of 649.58 g/mol. Its IUPAC name is N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 53261840
• Molecular Formula: C31H19F4N5O5S
• Molecular Weight: 649.58 g/mol
• Exact Mass: 649.10
• IUPAC Name: N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: CC(=O)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2cc(-c3ccc4c(cnn4C(C)=O)c3)cnc21
• InChI: InChI=1S/C31H19F4N5O5S/c1-15(41)39-14-22(21-10-18(12-36-31(21)39)17-3-8-26-19(9-17)13-37-40(26)16(2)42)30(43)28-24(34)6-7-25(29(28)35)38-46(44,45)27-11-20(32)4-5-23(27)33/h3-14,38H,1-2H3
• InChIKey: CHNGFIFPPYUAKN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 133.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 53261840) is N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CC(=O)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2cc(-c3ccc4c(cnn4C(C)=O)c3)cnc21.

What is the InChIKey of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is CHNGFIFPPYUAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F4N5O5S/c1-15(41)39-14-22(21-10-18(12-36-31(21)39)17-3-8-26-19(9-17)13-37-40(26)16(2)42)30(43)28-24(34)6-7-25(29(28)35)38-46(44,45)27-11-20(32)4-5-23(27)33/h3-14,38H,1-2H3.

What are the key properties of N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 649.58 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-acetyl-5-(1-acetylindazol-5-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53261840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).