4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide

C25H23FN6O3S — CID 59540849

About 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide

4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide (PubChem CID 59540849) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide
• PubChem CID: 59540849
• Molecular Formula: C25H23FN6O3S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.15
• IUPAC Name: 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(NS(=O)(=O)c4ccc(N)c(F)c4)c4cc[nH]c4c3)nc12
• InChI: InChI=1S/C25H23FN6O3S/c1-25(2,3)23(33)16-11-29-24-22(16)31-21(12-30-24)13-8-19-15(6-7-28-19)20(9-13)32-36(34,35)14-4-5-18(27)17(26)10-14/h4-12,28,32H,27H2,1-3H3,(H,29,30)
• InChIKey: WQKACQMQDSNZGJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 146.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide?

The IUPAC name of 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide (CID 59540849) is 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide?

The canonical SMILES for 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(NS(=O)(=O)c4ccc(N)c(F)c4)c4cc[nH]c4c3)nc12.

What is the InChIKey of 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide?

The InChIKey is WQKACQMQDSNZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-25(2,3)23(33)16-11-29-24-22(16)31-21(12-30-24)13-8-19-15(6-7-28-19)20(9-13)32-36(34,35)14-4-5-18(27)17(26)10-14/h4-12,28,32H,27H2,1-3H3,(H,29,30).

What are the key properties of 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide?

4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide has a molecular weight of 506.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 59540849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).