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

C27H34F4N4O3S3 — CID 167626129

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

N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane (PubChem CID 167626129) has the molecular formula C27H34F4N4O3S3 and a molecular weight of 634.79 g/mol. Its IUPAC name is N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane
• PubChem CID: 167626129
• Molecular Formula: C27H34F4N4O3S3
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.17
• IUPAC Name: N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.S.S
• InChI: InChI=1S/C27H30F4N4O3S.2H2S/c1-34-13-11-23(21(28)16-34)33-22-7-4-8-25-20(22)14-18(35(25)17-27(29,30)31)6-5-12-32-24-10-9-19(39(3,36)37)15-26(24)38-2;;/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3;2*1H2/t21-,23-;;/m0../s1
• InChIKey: NCYSIKAJRZVWFX-CPTHQKRGSA-N
• XLogP: 4.76
• TPSA: 75.60 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	634.79
LogP ≤ 5	4.76
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-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane?

The IUPAC name of N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane (CID 167626129) is N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane.

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

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

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

The InChIKey is NCYSIKAJRZVWFX-CPTHQKRGSA-N. The full InChI is InChI=1S/C27H30F4N4O3S.2H2S/c1-34-13-11-23(21(28)16-34)33-22-7-4-8-25-20(22)14-18(35(25)17-27(29,30)31)6-5-12-32-24-10-9-19(39(3,36)37)15-26(24)38-2;;/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3;2*1H2/t21-,23-;;/m0../s1.

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

N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane has a molecular weight of 634.79 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;sulfane is sourced from PubChem (CID 167626129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).