2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide

C183H227F17N26O24S4 — CID 167562311

IUPAC2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide
SMILESC.CCC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)C1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC2CC2(F)F)CC1.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(S(=O)(=O)NC2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C32H40F2N4O5S.C31H38F3N5O4S.C31H37F3N4O4.C30H37F3N4O5S.C29H36F3N5O.C29H35F3N4O5S.CH4/c1-42-21-25(39)20-37-14-11-23(12-15-37)36-28-7-4-8-30-27(28)16-24(38(30)19-22-18-32(22,33)34)6-5-13-35-29-10-9-26(44(3,40)41)17-31(29)43-2;1-38-15-10-22(11-16-38)36-27-6-3-7-29-26(27)19-24(39(29)21-31(32,33)34)5-4-14-35-28-9-8-25(20-30(28)42-2)44(40,41)37-23-12-17-43-18-13-23;1-3-29(41)21-9-10-27(30(16-21)42-2)35-13-5-6-23-17-25-26(7-4-8-28(25)38(23)20-31(32,33)34)36-22-11-14-37(15-12-22)18-24(40)19-39;1-41-19-23(38)18-36-14-11-21(12-15-36)35-26-7-4-8-28-25(26)16-22(37(28)20-30(31,32)33)6-5-13-34-27-10-9-24(43(3,39)40)17-29(27)42-2;1-28(2,3)27-17-26(38-5)24(18-34-27)33-13-7-8-21-16-22-23(35-20-11-14-36(4)15-12-20)9-6-10-25(22)37(21)19-29(30,31)32;1-40-18-22(37)17-35-13-11-20(16-35)34-25-7-4-8-27-24(25)14-21(36(27)19-29(30,31)32)6-5-12-33-26-10-9-23(42(3,38)39)15-28(26)41-2;/h4,7-10,16-17,22-23,25,35-36,39H,11-15,18-21H2,1-3H3;3,6-9,19-20,22-23,35-37H,10-18,21H2,1-2H3;4,7-10,16-17,22,24,35-36,39-40H,3,11-15,18-20H2,1-2H3;4,7-10,16-17,21,23,34-35,38H,11-15,18-20H2,1-3H3;6,9-10,16-18,20,33,35H,11-15,19H2,1-5H3;4,7-10,14-15,20,22,33-34,37H,11-13,16-19H2,1-3H3;1H4
InChIKeyDVBKNJAOQCLOGQ-UHFFFAOYSA-N
MW3626.22 g/mol
LogP27.24
Rot. Bonds60

About 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide

2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 167562311) has the molecular formula C183H227F17N26O24S4 and a molecular weight of 3626.22 g/mol. Its IUPAC name is 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide
PubChem CID167562311
Molecular FormulaC183H227F17N26O24S4
Molecular Weight3626.22 g/mol
Exact Mass3623.60
IUPAC Name2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide
SMILESC.CCC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)C1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC2CC2(F)F)CC1.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(S(=O)(=O)NC2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C32H40F2N4O5S.C31H38F3N5O4S.C31H37F3N4O4.C30H37F3N4O5S.C29H36F3N5O.C29H35F3N4O5S.CH4/c1-42-21-25(39)20-37-14-11-23(12-15-37)36-28-7-4-8-30-27(28)16-24(38(30)19-22-18-32(22,33)34)6-5-13-35-29-10-9-26(44(3,40)41)17-31(29)43-2;1-38-15-10-22(11-16-38)36-27-6-3-7-29-26(27)19-24(39(29)21-31(32,33)34)5-4-14-35-28-9-8-25(20-30(28)42-2)44(40,41)37-23-12-17-43-18-13-23;1-3-29(41)21-9-10-27(30(16-21)42-2)35-13-5-6-23-17-25-26(7-4-8-28(25)38(23)20-31(32,33)34)36-22-11-14-37(15-12-22)18-24(40)19-39;1-41-19-23(38)18-36-14-11-21(12-15-36)35-26-7-4-8-28-25(26)16-22(37(28)20-30(31,32)33)6-5-13-34-27-10-9-24(43(3,39)40)17-29(27)42-2;1-28(2,3)27-17-26(38-5)24(18-34-27)33-13-7-8-21-16-22-23(35-20-11-14-36(4)15-12-20)9-6-10-25(22)37(21)19-29(30,31)32;1-40-18-22(37)17-35-13-11-20(16-35)34-25-7-4-8-27-24(25)14-21(36(27)19-29(30,31)32)6-5-12-33-26-10-9-23(42(3,38)39)15-28(26)41-2;/h4,7-10,16-17,22-23,25,35-36,39H,11-15,18-21H2,1-3H3;3,6-9,19-20,22-23,35-37H,10-18,21H2,1-2H3;4,7-10,16-17,22,24,35-36,39-40H,3,11-15,18-20H2,1-2H3;4,7-10,16-17,21,23,34-35,38H,11-15,18-20H2,1-3H3;6,9-10,16-18,20,33,35H,11-15,19H2,1-5H3;4,7-10,14-15,20,22,33-34,37H,11-13,16-19H2,1-3H3;1H4
InChIKeyDVBKNJAOQCLOGQ-UHFFFAOYSA-N
XLogP27.24
TPSA565.38 Ų
H-Bond Donors18
H-Bond Acceptors49
Rotatable Bonds60
Heavy Atoms254
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003626.22
LogP ≤ 527.24
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide (CID 167562311) is 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide is C.CCC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)C1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC2CC2(F)F)CC1.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(S(=O)(=O)NC2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is DVBKNJAOQCLOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N4O5S.C31H38F3N5O4S.C31H37F3N4O4.C30H37F3N4O5S.C29H36F3N5O.C29H35F3N4O5S.CH4/c1-42-21-25(39)20-37-14-11-23(12-15-37)36-28-7-4-8-30-27(28)16-24(38(30)19-22-18-32(22,33)34)6-5-13-35-29-10-9-26(44(3,40)41)17-31(29)43-2;1-38-15-10-22(11-16-38)36-27-6-3-7-29-26(27)19-24(39(29)21-31(32,33)34)5-4-14-35-28-9-8-25(20-30(28)42-2)44(40,41)37-23-12-17-43-18-13-23;1-3-29(41)21-9-10-27(30(16-21)42-2)35-13-5-6-23-17-25-26(7-4-8-28(25)38(23)20-31(32,33)34)36-22-11-14-37(15-12-22)18-24(40)19-39;1-41-19-23(38)18-36-14-11-21(12-15-36)35-26-7-4-8-28-25(26)16-22(37(28)20-30(31,32)33)6-5-13-34-27-10-9-24(43(3,39)40)17-29(27)42-2;1-28(2,3)27-17-26(38-5)24(18-34-27)33-13-7-8-21-16-22-23(35-20-11-14-36(4)15-12-20)9-6-10-25(22)37(21)19-29(30,31)32;1-40-18-22(37)17-35-13-11-20(16-35)34-25-7-4-8-27-24(25)14-21(36(27)19-29(30,31)32)6-5-12-33-26-10-9-23(42(3,38)39)15-28(26)41-2;/h4,7-10,16-17,22-23,25,35-36,39H,11-15,18-21H2,1-3H3;3,6-9,19-20,22-23,35-37H,10-18,21H2,1-2H3;4,7-10,16-17,22,24,35-36,39-40H,3,11-15,18-20H2,1-2H3;4,7-10,16-17,21,23,34-35,38H,11-15,18-20H2,1-3H3;6,9-10,16-18,20,33,35H,11-15,19H2,1-5H3;4,7-10,14-15,20,22,33-34,37H,11-13,16-19H2,1-3H3;1H4.
What are the key properties of 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide?
2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 3626.22 g/mol, XLogP of 27.24, 60 rotatable bonds, 18 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[1-[(2,2-difluorocyclopropyl)methyl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-[4-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]propan-1-one;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;1-methoxy-3-[3-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]pyrrolidin-1-yl]propan-2-ol;3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 167562311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).