2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C30H33F5N4O3S — CID 130337899

About 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337899) has the molecular formula C30H33F5N4O3S and a molecular weight of 624.68 g/mol. Its IUPAC name is 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130337899
• Molecular Formula: C30H33F5N4O3S
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.22
• IUPAC Name: 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CS(=O)(=O)c1cc(F)c(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(F)c1
• InChI: InChI=1S/C30H33F5N4O3S/c1-43(40,41)23-17-25(31)29(26(32)18-23)36-11-3-4-22-16-24-27(5-2-6-28(24)39(22)19-30(33,34)35)37-20-7-12-38(13-8-20)21-9-14-42-15-10-21/h2,5-6,16-18,20-21,36-37H,7-15,19H2,1H3
• InChIKey: GAAHEAKGDWMZOX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
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 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337899) is 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CS(=O)(=O)c1cc(F)c(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(F)c1.

What is the InChIKey of 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is GAAHEAKGDWMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N4O3S/c1-43(40,41)23-17-25(31)29(26(32)18-23)36-11-3-4-22-16-24-27(5-2-6-28(24)39(22)19-30(33,34)35)37-20-7-12-38(13-8-20)21-9-14-42-15-10-21/h2,5-6,16-18,20-21,36-37H,7-15,19H2,1H3.

What are the key properties of 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 624.68 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-difluoro-4-methylsulfonylanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).