4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide

C30H31F3N6O2S — CID 130353048

About 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide

4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 130353048) has the molecular formula C30H31F3N6O2S and a molecular weight of 596.68 g/mol. Its IUPAC name is 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide
• PubChem CID: 130353048
• Molecular Formula: C30H31F3N6O2S
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.22
• IUPAC Name: 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)Nc4ccccn4)cc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C30H31F3N6O2S/c1-38-18-14-23(15-19-38)36-27-7-4-8-28-26(27)20-24(39(28)21-30(31,32)33)6-5-17-34-22-10-12-25(13-11-22)42(40,41)37-29-9-2-3-16-35-29/h2-4,7-13,16,20,23,34,36H,14-15,17-19,21H2,1H3,(H,35,37)
• InChIKey: DTDFWFAHNVRSSO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide?

The IUPAC name of 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide (CID 130353048) is 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)Nc4ccccn4)cc2)n3CC(F)(F)F)CC1.

What is the InChIKey of 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide?

The InChIKey is DTDFWFAHNVRSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2S/c1-38-18-14-23(15-19-38)36-27-7-4-8-28-26(27)20-24(39(28)21-30(31,32)33)6-5-17-34-22-10-12-25(13-11-22)42(40,41)37-29-9-2-3-16-35-29/h2-4,7-13,16,20,23,34,36H,14-15,17-19,21H2,1H3,(H,35,37).

What are the key properties of 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide?

4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 596.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 130353048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).