N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H32F4N4O3S — CID 165372809

About N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 165372809) has the molecular formula C28H32F4N4O3S and a molecular weight of 580.65 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 165372809
• Molecular Formula: C28H32F4N4O3S
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.21
• IUPAC Name: N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N(C)[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H32F4N4O3S/c1-34-14-12-26(22(29)17-34)35(2)24-8-5-9-25-21(24)15-19(36(25)18-28(30,31)32)7-6-13-33-23-11-10-20(40(4,37)38)16-27(23)39-3/h5,8-11,15-16,22,26,33H,12-14,17-18H2,1-4H3/t22-,26+/m1/s1
• InChIKey: KUPYJEFWXQWQIY-GJZUVCINSA-N
• XLogP: 4.56
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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 N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 165372809) is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

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

What is the InChIKey of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is KUPYJEFWXQWQIY-GJZUVCINSA-N. The full InChI is InChI=1S/C28H32F4N4O3S/c1-34-14-12-26(22(29)17-34)35(2)24-8-5-9-25-21(24)15-19(36(25)18-28(30,31)32)7-6-13-33-23-11-10-20(40(4,37)38)16-27(23)39-3/h5,8-11,15-16,22,26,33H,12-14,17-18H2,1-4H3/t22-,26+/m1/s1.

What are the key properties of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 580.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 165372809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).