tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite

C197H235F25N24O35S7 — CID 167695643

IUPACtert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(F)C1.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCNC[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.CSF
InChIInChI=1S/3C36H44F4N4O7S.2C26H28F4N4O3S.C26H28F3N3O5S.C10H16FNO3.CH3FS/c3*1-34(2,3)50-32(45)42-18-16-28(26(37)21-42)41-27-12-9-13-29-25(27)19-23(44(29)22-36(38,39)40)11-10-17-43(33(46)51-35(4,5)6)30-15-14-24(52(8,47)48)20-31(30)49-7;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;1-25(2,3)37-24(33)31(22-12-11-18(38(5,34)35)15-23(22)36-4)13-7-8-17-14-19-20(30)9-6-10-21(19)32(17)16-26(27,28)29;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;1-3-2/h3*9,12-15,19-20,26,28,41H,16-18,21-22H2,1-8H3;2*3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;6,9-12,14-15H,13,16,30H2,1-5H3;7H,4-6H2,1-3H3;1H3/t3*26-,28+;2*20-,22+;;;/m10010.../s1
InChIKeyXPQNRWSPTKHIDJ-BAUFVKMRSA-N
MW4198.60 g/mol
LogP37.65
Rot. Bonds40

About tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite

tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite (PubChem CID 167695643) has the molecular formula C197H235F25N24O35S7 and a molecular weight of 4198.60 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite.

Molecular Properties

Compound Nametert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite
PubChem CID167695643
Molecular FormulaC197H235F25N24O35S7
Molecular Weight4198.60 g/mol
Exact Mass4195.50
IUPAC Nametert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(F)C1.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCNC[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.CSF
InChIInChI=1S/3C36H44F4N4O7S.2C26H28F4N4O3S.C26H28F3N3O5S.C10H16FNO3.CH3FS/c3*1-34(2,3)50-32(45)42-18-16-28(26(37)21-42)41-27-12-9-13-29-25(27)19-23(44(29)22-36(38,39)40)11-10-17-43(33(46)51-35(4,5)6)30-15-14-24(52(8,47)48)20-31(30)49-7;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;1-25(2,3)37-24(33)31(22-12-11-18(38(5,34)35)15-23(22)36-4)13-7-8-17-14-19-20(30)9-6-10-21(19)32(17)16-26(27,28)29;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;1-3-2/h3*9,12-15,19-20,26,28,41H,16-18,21-22H2,1-8H3;2*3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;6,9-12,14-15H,13,16,30H2,1-5H3;7H,4-6H2,1-3H3;1H3/t3*26-,28+;2*20-,22+;;;/m10010.../s1
InChIKeyXPQNRWSPTKHIDJ-BAUFVKMRSA-N
XLogP37.65
TPSA677.48 Ų
H-Bond Donors10
H-Bond Acceptors52
Rotatable Bonds40
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004198.60
LogP ≤ 537.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1052

Analyze tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite?
The IUPAC name of tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite (CID 167695643) is tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite.
What is the SMILES notation for tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite?
The canonical SMILES for tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite is CC(C)(C)OC(=O)N1CCC(=O)C(F)C1.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)cccc2n1CC(F)(F)F)C(=O)OC(C)(C)C.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCNC[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.CSF.
What is the InChIKey of tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite?
The InChIKey is XPQNRWSPTKHIDJ-BAUFVKMRSA-N. The full InChI is InChI=1S/3C36H44F4N4O7S.2C26H28F4N4O3S.C26H28F3N3O5S.C10H16FNO3.CH3FS/c3*1-34(2,3)50-32(45)42-18-16-28(26(37)21-42)41-27-12-9-13-29-25(27)19-23(44(29)22-36(38,39)40)11-10-17-43(33(46)51-35(4,5)6)30-15-14-24(52(8,47)48)20-31(30)49-7;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;1-25(2,3)37-24(33)31(22-12-11-18(38(5,34)35)15-23(22)36-4)13-7-8-17-14-19-20(30)9-6-10-21(19)32(17)16-26(27,28)29;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;1-3-2/h3*9,12-15,19-20,26,28,41H,16-18,21-22H2,1-8H3;2*3,6-9,13-14,20,22,31-33H,10-12,15-16H2,1-2H3;6,9-12,14-15H,13,16,30H2,1-5H3;7H,4-6H2,1-3H3;1H3/t3*26-,28+;2*20-,22+;;;/m10010.../s1.
What are the key properties of tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite?
tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite has a molecular weight of 4198.60 g/mol, XLogP of 37.65, 40 rotatable bonds, 10 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-N-(2-methoxy-4-methylsulfonylphenyl)carbamate;bis(tert-butyl (3S,4R)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate);tert-butyl (3R,4S)-3-fluoro-4-[[2-[3-[2-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate;N-[(3R,4S)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methyl thiohypofluorite is sourced from PubChem (CID 167695643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).