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

C26H23F3N6O3S — CID 59541079

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

4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 59541079) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 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-(trifluoromethyl)benzenesulfonamide.

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-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 59541079
• Molecular Formula: C26H23F3N6O3S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.15
• IUPAC Name: 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(NS(=O)(=O)c4ccc(N)c(C(F)(F)F)c4)c4cc[nH]c4c3)nc12
• InChI: InChI=1S/C26H23F3N6O3S/c1-25(2,3)23(36)16-11-32-24-22(16)34-21(12-33-24)13-8-19-15(6-7-31-19)20(9-13)35-39(37,38)14-4-5-18(30)17(10-14)26(27,28)29/h4-12,31,35H,30H2,1-3H3,(H,32,33)
• InChIKey: MTKNXLHLJSBWFB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 146.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	5.74
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-(trifluoromethyl)benzenesulfonamide?

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-(trifluoromethyl)benzenesulfonamide (CID 59541079) is 4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

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-(trifluoromethyl)benzenesulfonamide?

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-(trifluoromethyl)benzenesulfonamide is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cc(NS(=O)(=O)c4ccc(N)c(C(F)(F)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-(trifluoromethyl)benzenesulfonamide?

The InChIKey is MTKNXLHLJSBWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-25(2,3)23(36)16-11-32-24-22(16)34-21(12-33-24)13-8-19-15(6-7-31-19)20(9-13)35-39(37,38)14-4-5-18(30)17(10-14)26(27,28)29/h4-12,31,35H,30H2,1-3H3,(H,32,33).

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-(trifluoromethyl)benzenesulfonamide?

4-amino-N-[6-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 556.57 g/mol, XLogP of 5.74, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 59541079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).