2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol

C28H32F4N4O4S — CID 156712323

About 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol

2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol (PubChem CID 156712323) has the molecular formula C28H32F4N4O4S and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
• PubChem CID: 156712323
• Molecular Formula: C28H32F4N4O4S
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.21
• IUPAC Name: 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(CCO)C[C@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H32F4N4O4S/c1-40-27-16-20(41(2,38)39)8-9-25(27)33-11-4-5-19-15-21-23(6-3-7-26(21)36(19)18-28(30,31)32)34-24-10-12-35(13-14-37)17-22(24)29/h3,6-9,15-16,22,24,33-34,37H,10-14,17-18H2,1-2H3/t22-,24+/m1/s1
• InChIKey: YVSHHUVGFHYEJF-VWNXMTODSA-N
• XLogP: 3.90
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?

The IUPAC name of 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol (CID 156712323) is 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(CCO)C[C@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?

The InChIKey is YVSHHUVGFHYEJF-VWNXMTODSA-N. The full InChI is InChI=1S/C28H32F4N4O4S/c1-40-27-16-20(41(2,38)39)8-9-25(27)33-11-4-5-19-15-21-23(6-3-7-26(21)36(19)18-28(30,31)32)34-24-10-12-35(13-14-37)17-22(24)29/h3,6-9,15-16,22,24,33-34,37H,10-14,17-18H2,1-2H3/t22-,24+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol?

2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol has a molecular weight of 596.65 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 156712323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).