N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C27H30F4N4O3S — CID 176945967

About N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 176945967) has the molecular formula C27H30F4N4O3S and a molecular weight of 566.62 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 176945967
• Molecular Formula: C27H30F4N4O3S
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.20
• IUPAC Name: N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc(N[C@H]2CCN(C)C[C@H]2F)c2ccn(CC(F)(F)F)c2c1
• InChI: InChI=1S/C27H30F4N4O3S/c1-34-11-9-22(21(28)16-34)33-24-13-18(14-25-20(24)8-12-35(25)17-27(29,30)31)5-4-10-32-23-7-6-19(39(3,36)37)15-26(23)38-2/h6-8,12-15,21-22,32-33H,9-11,16-17H2,1-3H3/t21-,22+/m1/s1
• InChIKey: YKZVKOWBHLEWOX-YADHBBJMSA-N
• XLogP: 4.53
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	4.53
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 N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 176945967) is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc(N[C@H]2CCN(C)C[C@H]2F)c2ccn(CC(F)(F)F)c2c1.

What is the InChIKey of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is YKZVKOWBHLEWOX-YADHBBJMSA-N. The full InChI is InChI=1S/C27H30F4N4O3S/c1-34-11-9-22(21(28)16-34)33-24-13-18(14-25-20(24)8-12-35(25)17-27(29,30)31)5-4-10-32-23-7-6-19(39(3,36)37)15-26(23)38-2/h6-8,12-15,21-22,32-33H,9-11,16-17H2,1-3H3/t21-,22+/m1/s1.

What are the key properties of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 566.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 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]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 176945967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).