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

C55H66F8N8O7S2 — CID 167575380

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

N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol (PubChem CID 167575380) has the molecular formula C55H66F8N8O7S2 and a molecular weight of 1167.30 g/mol. Its IUPAC name is N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol.

Molecular Properties

• Compound Name: N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol
• PubChem CID: 167575380
• Molecular Formula: C55H66F8N8O7S2
• Molecular Weight: 1167.30 g/mol
• Exact Mass: 1166.44
• IUPAC Name: N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol
• SMILES: C.CO.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H30F4N4O3S.C26H28F4N4O3S.CH4O.CH4/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;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30;1-2;/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;2H,1H3;1H4
• InChIKey: GLLOCSFGCDIEHF-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 180.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.30
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol?

The IUPAC name of N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol (CID 167575380) is N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol.

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

The canonical SMILES for N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol is C.CO.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3F)cccc2n1CC(F)(F)F.

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

The InChIKey is GLLOCSFGCDIEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O3S.C26H28F4N4O3S.CH4O.CH4/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;1-37-25-14-18(38(2,35)36)8-9-23(25)32-11-4-5-17-13-19-21(33-22-10-12-31-15-20(22)27)6-3-7-24(19)34(17)16-26(28,29)30;1-2;/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;2H,1H3;1H4.

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

N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol has a molecular weight of 1167.30 g/mol, XLogP of 8.97, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-(3-fluoropiperidin-4-yl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;methanol is sourced from PubChem (CID 167575380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).