1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C282H291F24N57O9S9 — CID 157330417

IUPAC1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC/C=C/C(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.C=CC(=O)Nc1ccc(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.CCC(=O)N1CCCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.CCC(=O)Nc1ccc(CCC2C(C#N)=Cc3c2ccc(CN2CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC2)c3C)cc1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)c(S(C)(=O)=O)c1
InChIInChI=1S/4C36H36F3N7OS.C36H37F3N6OS.C35H35F3N8OS.C34H41F3N8OS.C33H34F3N7O2S2/c1-4-33(47)43-26-8-5-24(6-9-26)22(2)19-46-28(18-40)15-30-23(3)25(7-10-32(30)46)20-45-13-11-27(12-14-45)44-34-31-16-29(17-36(37,38)39)48-35(31)42-21-41-34;3*1-4-33(47)44-31-7-5-24(15-22(31)2)9-14-46-27(19-40)16-29-23(3)25(6-8-32(29)46)20-45-12-10-26(11-13-45)43-34-30-17-28(18-36(37,38)39)48-35(30)42-21-41-34;1-3-33(46)43-26-8-4-23(5-9-26)6-10-29-25(19-40)16-31-22(2)24(7-11-30(29)31)20-45-14-12-27(13-15-45)44-34-32-17-28(18-36(37,38)39)47-35(32)42-21-41-34;1-3-4-32(47)44-31-8-5-23(19-40-31)9-14-46-26(18-39)15-28-22(2)24(6-7-30(28)46)20-45-12-10-25(11-13-45)43-33-29-16-27(17-35(36,37)38)48-34(29)42-21-41-33;1-3-31(46)44-10-4-9-42(13-15-44)14-16-45-26(20-38)17-28-23(2)24(5-6-30(28)45)21-43-11-7-25(8-12-43)41-32-29-18-27(19-34(35,36)37)47-33(29)40-22-39-32;1-20-22(4-6-29-26(20)14-24(17-37)43(29)12-7-21-3-5-28(38)30(13-21)47(2,44)45)18-42-10-8-23(9-11-42)41-31-27-15-25(16-33(34,35)36)46-32(27)40-19-39-31/h4-10,15-16,21-22,27H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44);3*4-8,15-17,21,26H,1,9-14,18,20H2,2-3H3,(H,44,47)(H,41,42,43);4-5,7-9,11,16-17,21,27,29H,3,6,10,12-15,18,20H2,1-2H3,(H,43,46)(H,41,42,44);3-8,15-16,19,21,25H,9-14,17,20H2,1-2H3,(H,40,44,47)(H,41,42,43);5-6,17-18,22,25H,3-4,7-16,19,21H2,1-2H3,(H,39,40,41);3-6,13-15,19,23H,7-12,16,18,38H2,1-2H3,(H,39,40,41)/b;;;;;4-3+;;
InChIKeyBFFIXQOYRWNHKQ-CSHQTKDRSA-N
MW5367.38 g/mol
LogP58.50
Rot. Bonds78

About 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 157330417) has the molecular formula C282H291F24N57O9S9 and a molecular weight of 5367.38 g/mol. Its IUPAC name is 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID157330417
Molecular FormulaC282H291F24N57O9S9
Molecular Weight5367.38 g/mol
Exact Mass5363.12
IUPAC Name1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC/C=C/C(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.C=CC(=O)Nc1ccc(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.CCC(=O)N1CCCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.CCC(=O)Nc1ccc(CCC2C(C#N)=Cc3c2ccc(CN2CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC2)c3C)cc1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)c(S(C)(=O)=O)c1
InChIInChI=1S/4C36H36F3N7OS.C36H37F3N6OS.C35H35F3N8OS.C34H41F3N8OS.C33H34F3N7O2S2/c1-4-33(47)43-26-8-5-24(6-9-26)22(2)19-46-28(18-40)15-30-23(3)25(7-10-32(30)46)20-45-13-11-27(12-14-45)44-34-31-16-29(17-36(37,38)39)48-35(31)42-21-41-34;3*1-4-33(47)44-31-7-5-24(15-22(31)2)9-14-46-27(19-40)16-29-23(3)25(6-8-32(29)46)20-45-12-10-26(11-13-45)43-34-30-17-28(18-36(37,38)39)48-35(30)42-21-41-34;1-3-33(46)43-26-8-4-23(5-9-26)6-10-29-25(19-40)16-31-22(2)24(7-11-30(29)31)20-45-14-12-27(13-15-45)44-34-32-17-28(18-36(37,38)39)47-35(32)42-21-41-34;1-3-4-32(47)44-31-8-5-23(19-40-31)9-14-46-26(18-39)15-28-22(2)24(6-7-30(28)46)20-45-12-10-25(11-13-45)43-33-29-16-27(17-35(36,37)38)48-34(29)42-21-41-33;1-3-31(46)44-10-4-9-42(13-15-44)14-16-45-26(20-38)17-28-23(2)24(5-6-30(28)45)21-43-11-7-25(8-12-43)41-32-29-18-27(19-34(35,36)37)47-33(29)40-22-39-32;1-20-22(4-6-29-26(20)14-24(17-37)43(29)12-7-21-3-5-28(38)30(13-21)47(2,44)45)18-42-10-8-23(9-11-42)41-31-27-15-25(16-33(34,35)36)46-32(27)40-19-39-31/h4-10,15-16,21-22,27H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44);3*4-8,15-17,21,26H,1,9-14,18,20H2,2-3H3,(H,44,47)(H,41,42,43);4-5,7-9,11,16-17,21,27,29H,3,6,10,12-15,18,20H2,1-2H3,(H,43,46)(H,41,42,44);3-8,15-16,19,21,25H,9-14,17,20H2,1-2H3,(H,40,44,47)(H,41,42,43);5-6,17-18,22,25H,3-4,7-16,19,21H2,1-2H3,(H,39,40,41);3-6,13-15,19,23H,7-12,16,18,38H2,1-2H3,(H,39,40,41)/b;;;;;4-3+;;
InChIKeyBFFIXQOYRWNHKQ-CSHQTKDRSA-N
XLogP58.50
TPSA824.43 Ų
H-Bond Donors15
H-Bond Acceptors67
Rotatable Bonds78
Heavy Atoms381
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005367.38
LogP ≤ 558.50
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1067

Analyze 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 157330417) is 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C/C=C/C(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.C=CC(=O)Nc1ccc(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1C.CCC(=O)N1CCCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.CCC(=O)Nc1ccc(CCC2C(C#N)=Cc3c2ccc(CN2CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC2)c3C)cc1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is BFFIXQOYRWNHKQ-CSHQTKDRSA-N. The full InChI is InChI=1S/4C36H36F3N7OS.C36H37F3N6OS.C35H35F3N8OS.C34H41F3N8OS.C33H34F3N7O2S2/c1-4-33(47)43-26-8-5-24(6-9-26)22(2)19-46-28(18-40)15-30-23(3)25(7-10-32(30)46)20-45-13-11-27(12-14-45)44-34-31-16-29(17-36(37,38)39)48-35(31)42-21-41-34;3*1-4-33(47)44-31-7-5-24(15-22(31)2)9-14-46-27(19-40)16-29-23(3)25(6-8-32(29)46)20-45-12-10-26(11-13-45)43-34-30-17-28(18-36(37,38)39)48-35(30)42-21-41-34;1-3-33(46)43-26-8-4-23(5-9-26)6-10-29-25(19-40)16-31-22(2)24(7-11-30(29)31)20-45-14-12-27(13-15-45)44-34-32-17-28(18-36(37,38)39)47-35(32)42-21-41-34;1-3-4-32(47)44-31-8-5-23(19-40-31)9-14-46-26(18-39)15-28-22(2)24(6-7-30(28)46)20-45-12-10-25(11-13-45)43-33-29-16-27(17-35(36,37)38)48-34(29)42-21-41-33;1-3-31(46)44-10-4-9-42(13-15-44)14-16-45-26(20-38)17-28-23(2)24(5-6-30(28)45)21-43-11-7-25(8-12-43)41-32-29-18-27(19-34(35,36)37)47-33(29)40-22-39-32;1-20-22(4-6-29-26(20)14-24(17-37)43(29)12-7-21-3-5-28(38)30(13-21)47(2,44)45)18-42-10-8-23(9-11-42)41-31-27-15-25(16-33(34,35)36)46-32(27)40-19-39-31/h4-10,15-16,21-22,27H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44);3*4-8,15-17,21,26H,1,9-14,18,20H2,2-3H3,(H,44,47)(H,41,42,43);4-5,7-9,11,16-17,21,27,29H,3,6,10,12-15,18,20H2,1-2H3,(H,43,46)(H,41,42,44);3-8,15-16,19,21,25H,9-14,17,20H2,1-2H3,(H,40,44,47)(H,41,42,43);5-6,17-18,22,25H,3-4,7-16,19,21H2,1-2H3,(H,39,40,41);3-6,13-15,19,23H,7-12,16,18,38H2,1-2H3,(H,39,40,41)/b;;;;;4-3+;;.
What are the key properties of 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 5367.38 g/mol, XLogP of 58.50, 78 rotatable bonds, 15 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3-methylsulfonylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-inden-1-yl]ethyl]phenyl]propanamide;tris(N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-methylphenyl]prop-2-enamide);(E)-N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-pyridinyl]but-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]phenyl]prop-2-enamide;4-methyl-1-[2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 157330417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).