2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C60H72F8N10O9S2 — CID 167533353

About 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 167533353) has the molecular formula C60H72F8N10O9S2 and a molecular weight of 1293.41 g/mol. Its IUPAC name is 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 167533353
• Molecular Formula: C60H72F8N10O9S2
• Molecular Weight: 1293.41 g/mol
• Exact Mass: 1292.48
• IUPAC Name: 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN(C)CC(=O)O.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)CN(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCNC[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H35F4N5O4S.C26H28F4N4O3S.C4H9NO2/c1-37(2)18-29(40)38-14-12-25(23(31)17-38)36-24-8-5-9-27-22(24)15-20(39(27)19-30(32,33)34)7-6-13-35-26-11-10-21(44(4,41)42)16-28(26)43-3;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;1-5(2)3-4(6)7/h5,8-11,15-16,23,25,35-36H,12-14,17-19H2,1-4H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;3H2,1-2H3,(H,6,7)/t23-,25+;20-,22+;/m00./s1
• InChIKey: AGLKMKOOPFAOFN-RVOSJPAPSA-N
• XLogP: 7.82
• TPSA: 220.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1293.41
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 167533353) is 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CN(C)CC(=O)O.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)CN(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCNC[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is AGLKMKOOPFAOFN-RVOSJPAPSA-N. The full InChI is InChI=1S/C30H35F4N5O4S.C26H28F4N4O3S.C4H9NO2/c1-37(2)18-29(40)38-14-12-25(23(31)17-38)36-24-8-5-9-27-22(24)15-20(39(27)19-30(32,33)34)7-6-13-35-26-11-10-21(44(4,41)42)16-28(26)43-3;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;1-5(2)3-4(6)7/h5,8-11,15-16,23,25,35-36H,12-14,17-19H2,1-4H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;3H2,1-2H3,(H,6,7)/t23-,25+;20-,22+;/m00./s1.

What are the key properties of 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1293.41 g/mol, XLogP of 7.82, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 167533353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).