2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C95H112F12N14O17S3 — CID 167537693

About 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 167537693) has the molecular formula C95H112F12N14O17S3 and a molecular weight of 2046.20 g/mol. Its IUPAC name is 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 167537693
• Molecular Formula: C95H112F12N14O17S3
• Molecular Weight: 2046.20 g/mol
• Exact Mass: 2044.73
• IUPAC Name: 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)CCC(=O)O.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)CN)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)CNC(=O)OC(C)(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/C33H39F4N5O6S.C28H31F4N5O4S.C26H28F4N4O3S.C8H14O4/c1-32(2,3)48-31(44)39-18-30(43)41-15-13-26(24(34)19-41)40-25-9-6-10-28-23(25)16-21(42(28)20-33(35,36)37)8-7-14-38-27-12-11-22(49(5,45)46)17-29(27)47-4;1-41-26-14-19(42(2,39)40)8-9-24(26)34-11-4-5-18-13-20-22(6-3-7-25(20)37(18)17-28(30,31)32)35-23-10-12-36(16-21(23)29)27(38)15-33;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;1-8(2,3)12-7(11)5-4-6(9)10/h6,9-12,16-17,24,26,38,40H,13-15,18-20H2,1-5H3,(H,39,44);3,6-9,13-14,21,23,34-35H,10-12,15-17,33H2,1-2H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;4-5H2,1-3H3,(H,9,10)/t24-,26+;21-,23+;20-,22+;/m000./s1
• InChIKey: ATLSPXLIFJQBBQ-MLBROHTLSA-N
• XLogP: 13.73
• TPSA: 397.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.20
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 167537693) is 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCC(=O)O.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)CN)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)CNC(=O)OC(C)(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-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The InChIKey is ATLSPXLIFJQBBQ-MLBROHTLSA-N. The full InChI is InChI=1S/C33H39F4N5O6S.C28H31F4N5O4S.C26H28F4N4O3S.C8H14O4/c1-32(2,3)48-31(44)39-18-30(43)41-15-13-26(24(34)19-41)40-25-9-6-10-28-23(25)16-21(42(28)20-33(35,36)37)8-7-14-38-27-12-11-22(49(5,45)46)17-29(27)47-4;1-41-26-14-19(42(2,39)40)8-9-24(26)34-11-4-5-18-13-20-22(6-3-7-25(20)37(18)17-28(30,31)32)35-23-10-12-36(16-21(23)29)27(38)15-33;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;1-8(2,3)12-7(11)5-4-6(9)10/h6,9-12,16-17,24,26,38,40H,13-15,18-20H2,1-5H3,(H,39,44);3,6-9,13-14,21,23,34-35H,10-12,15-17,33H2,1-2H3;3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;4-5H2,1-3H3,(H,9,10)/t24-,26+;21-,23+;20-,22+;/m000./s1.

What are the key properties of 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 2046.20 g/mol, XLogP of 13.73, 27 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 167537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).