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

C28H33F3N6O3S — CID 130337995

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

4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-N'-methylpiperidine-1-carboximidamide (PubChem CID 130337995) has the molecular formula C28H33F3N6O3S and a molecular weight of 590.67 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]-N'-methylpiperidine-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]-N'-methylpiperidine-1-carboximidamide
• PubChem CID: 130337995
• Molecular Formula: C28H33F3N6O3S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.23
• IUPAC Name: 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-N'-methylpiperidine-1-carboximidamide
• SMILES: C/N=C(\N)N1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H33F3N6O3S/c1-33-27(32)36-14-11-19(12-15-36)35-23-7-4-8-25-22(23)16-20(37(25)18-28(29,30)31)6-5-13-34-24-10-9-21(41(3,38)39)17-26(24)40-2/h4,7-10,16-17,19,34-35H,11-15,18H2,1-3H3,(H2,32,33)
• InChIKey: LLYJDZOTVKQVLA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 113.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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]-N'-methylpiperidine-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]-N'-methylpiperidine-1-carboximidamide (CID 130337995) is 4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-N'-methylpiperidine-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]-N'-methylpiperidine-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]-N'-methylpiperidine-1-carboximidamide is C/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]-N'-methylpiperidine-1-carboximidamide?

The InChIKey is LLYJDZOTVKQVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3S/c1-33-27(32)36-14-11-19(12-15-36)35-23-7-4-8-25-22(23)16-20(37(25)18-28(29,30)31)6-5-13-34-24-10-9-21(41(3,38)39)17-26(24)40-2/h4,7-10,16-17,19,34-35H,11-15,18H2,1-3H3,(H2,32,33).

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]-N'-methylpiperidine-1-carboximidamide?

4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-N'-methylpiperidine-1-carboximidamide has a molecular weight of 590.67 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 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]-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 130337995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).