1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone

C29H33F3N4O4S — CID 177279661

About 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone

1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone (PubChem CID 177279661) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone
• PubChem CID: 177279661
• Molecular Formula: C29H33F3N4O4S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.22
• IUPAC Name: 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C(C)=O)[C@@H](C)C3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H33F3N4O4S/c1-19-15-21(12-14-35(19)20(2)37)34-25-8-5-9-27-24(25)16-22(36(27)18-29(30,31)32)7-6-13-33-26-11-10-23(41(4,38)39)17-28(26)40-3/h5,8-11,16-17,19,21,33-34H,12-15,18H2,1-4H3/t19-,21-/m0/s1
• InChIKey: JJFZFVKJAVSATH-FPOVZHCZSA-N
• XLogP: 4.89
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• 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	4.89
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 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone?

The IUPAC name of 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone (CID 177279661) is 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C(C)=O)[C@@H](C)C3)cccc2n1CC(F)(F)F.

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

The InChIKey is JJFZFVKJAVSATH-FPOVZHCZSA-N. The full InChI is InChI=1S/C29H33F3N4O4S/c1-19-15-21(12-14-35(19)20(2)37)34-25-8-5-9-27-24(25)16-22(36(27)18-29(30,31)32)7-6-13-33-26-11-10-23(41(4,38)39)17-28(26)40-3/h5,8-11,16-17,19,21,33-34H,12-15,18H2,1-4H3/t19-,21-/m0/s1.

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

1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone has a molecular weight of 590.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 177279661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).