4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide

C27H31F3N6O3S — CID 130337793

About 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide

4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide (PubChem CID 130337793) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide
• PubChem CID: 130337793
• Molecular Formula: C27H31F3N6O3S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.21
• IUPAC Name: 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C27H31F3N6O3S/c1-39-25-16-20(40(2,37)38)8-9-23(25)33-12-4-5-19-15-21-22(34-18-10-13-35(14-11-18)26(31)32)6-3-7-24(21)36(19)17-27(28,29)30/h3,6-9,15-16,18,33-34H,10-14,17H2,1-2H3,(H3,31,32)
• InChIKey: NFFBOGREEYSBQH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide?

The IUPAC name of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide (CID 130337793) is 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide.

What is the SMILES notation for 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide?

The canonical SMILES for 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.

What is the InChIKey of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide?

The InChIKey is NFFBOGREEYSBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-39-25-16-20(40(2,37)38)8-9-23(25)33-12-4-5-19-15-21-22(34-18-10-13-35(14-11-18)26(31)32)6-3-7-24(21)36(19)17-27(28,29)30/h3,6-9,15-16,18,33-34H,10-14,17H2,1-2H3,(H3,31,32).

What are the key properties of 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide?

4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide has a molecular weight of 576.65 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboximidamide is sourced from PubChem (CID 130337793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).