N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide

C203H212F18N46O19S8 — CID 158265762

IUPACN-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide
SMILESC=CC(=O)NC1CCC(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1.C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cn1.C=CS(=O)(=O)NC1CCN(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.C=CS(=O)(=O)NC1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.[C-]#[N+]C(=C)C(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1
InChIInChI=1S/C36H33F3N8OS.C35H34F3N7O4S.C34H33F3N8O4S.C34H38F3N7O3S.C32H37F3N8O4S2.C32H37F3N8O3S2/c1-22-25(20-46-13-11-27(12-14-46)44-33-31-17-29(18-36(37,38)39)49-35(31)43-21-42-33)6-9-32-30(22)16-28(19-40)47(32)15-10-24-4-7-26(8-5-24)45-34(48)23(2)41-3;1-2-31(48)42-24-5-3-23(4-6-24)34(49,19-46)18-45-26(16-39)12-21-11-22(30(47)14-29(21)45)17-44-9-7-25(8-10-44)43-32-28-13-27(15-35(36,37)38)50-33(28)41-20-40-32;1-2-30(48)43-29-4-3-22(15-39-29)33(49,18-46)17-45-24(14-38)10-20-9-21(28(47)12-27(20)45)16-44-7-5-23(6-8-44)42-31-26-11-25(13-34(35,36)37)50-32(26)41-19-40-31;1-2-31(47)41-23-5-3-20(4-6-23)30(46)18-44-25(16-38)12-21-11-22(29(45)14-28(21)44)17-43-9-7-24(8-10-43)42-32-27-13-26(15-34(35,36)37)48-33(27)40-19-39-32;1-2-49(46,47)40-23-5-9-42(10-6-23)29(45)18-43-24(16-36)12-20-11-21(28(44)14-27(20)43)17-41-7-3-22(4-8-41)39-30-26-13-25(15-32(33,34)35)48-31(26)38-19-37-30;1-2-48(45,46)40-24-5-7-41(8-6-24)11-12-43-25(18-36)14-21-13-22(29(44)16-28(21)43)19-42-9-3-23(4-10-42)39-30-27-15-26(17-32(33,34)35)47-31(27)38-20-37-30/h4-9,16-17,21,27H,2,10-15,18,20H2,1H3,(H,45,48)(H,42,43,44);2-6,11-14,20,25,46-47,49H,1,7-10,15,17-19H2,(H,42,48)(H,40,41,43);2-4,9-12,15,19,23,46-47,49H,1,5-8,13,16-18H2,(H,39,43,48)(H,40,41,42);2,11-14,19-20,23-24,30,45-46H,1,3-10,15,17-18H2,(H,41,47)(H,39,40,42);2,11-14,19,22-23,29,40,44-45H,1,3-10,15,17-18H2,(H,37,38,39);2,13-16,20,23-24,40,44H,1,3-12,17,19H2,(H,37,38,39)
InChIKeyGIKOIXZISKZGPZ-UHFFFAOYSA-N
MW4198.73 g/mol
LogP32.64
Rot. Bonds64

About N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide

N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide (PubChem CID 158265762) has the molecular formula C203H212F18N46O19S8 and a molecular weight of 4198.73 g/mol. Its IUPAC name is N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide.

Molecular Properties

Compound NameN-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide
PubChem CID158265762
Molecular FormulaC203H212F18N46O19S8
Molecular Weight4198.73 g/mol
Exact Mass4195.45
IUPAC NameN-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide
SMILESC=CC(=O)NC1CCC(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1.C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cn1.C=CS(=O)(=O)NC1CCN(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.C=CS(=O)(=O)NC1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.[C-]#[N+]C(=C)C(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1
InChIInChI=1S/C36H33F3N8OS.C35H34F3N7O4S.C34H33F3N8O4S.C34H38F3N7O3S.C32H37F3N8O4S2.C32H37F3N8O3S2/c1-22-25(20-46-13-11-27(12-14-46)44-33-31-17-29(18-36(37,38)39)49-35(31)43-21-42-33)6-9-32-30(22)16-28(19-40)47(32)15-10-24-4-7-26(8-5-24)45-34(48)23(2)41-3;1-2-31(48)42-24-5-3-23(4-6-24)34(49,19-46)18-45-26(16-39)12-21-11-22(30(47)14-29(21)45)17-44-9-7-25(8-10-44)43-32-28-13-27(15-35(36,37)38)50-33(28)41-20-40-32;1-2-30(48)43-29-4-3-22(15-39-29)33(49,18-46)17-45-24(14-38)10-20-9-21(28(47)12-27(20)45)16-44-7-5-23(6-8-44)42-31-26-11-25(13-34(35,36)37)50-32(26)41-19-40-31;1-2-31(47)41-23-5-3-20(4-6-23)30(46)18-44-25(16-38)12-21-11-22(29(45)14-28(21)44)17-43-9-7-24(8-10-43)42-32-27-13-26(15-34(35,36)37)48-33(27)40-19-39-32;1-2-49(46,47)40-23-5-9-42(10-6-23)29(45)18-43-24(16-36)12-20-11-21(28(44)14-27(20)43)17-41-7-3-22(4-8-41)39-30-26-13-25(15-32(33,34)35)48-31(26)38-19-37-30;1-2-48(45,46)40-24-5-7-41(8-6-24)11-12-43-25(18-36)14-21-13-22(29(44)16-28(21)43)19-42-9-3-23(4-10-42)39-30-27-15-26(17-32(33,34)35)47-31(27)38-20-37-30/h4-9,16-17,21,27H,2,10-15,18,20H2,1H3,(H,45,48)(H,42,43,44);2-6,11-14,20,25,46-47,49H,1,7-10,15,17-19H2,(H,42,48)(H,40,41,43);2-4,9-12,15,19,23,46-47,49H,1,5-8,13,16-18H2,(H,39,43,48)(H,40,41,42);2,11-14,19-20,23-24,30,45-46H,1,3-10,15,17-18H2,(H,41,47)(H,39,40,42);2,11-14,19,22-23,29,40,44-45H,1,3-10,15,17-18H2,(H,37,38,39);2,13-16,20,23-24,40,44H,1,3-12,17,19H2,(H,37,38,39)
InChIKeyGIKOIXZISKZGPZ-UHFFFAOYSA-N
XLogP32.64
TPSA873.62 Ų
H-Bond Donors23
H-Bond Acceptors64
Rotatable Bonds64
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004198.73
LogP ≤ 532.64
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1064

Analyze N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide?
The IUPAC name of N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide (CID 158265762) is N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide.
What is the SMILES notation for N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide?
The canonical SMILES for N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide is C=CC(=O)NC1CCC(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1.C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cn1.C=CS(=O)(=O)NC1CCN(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.C=CS(=O)(=O)NC1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)CC1.[C-]#[N+]C(=C)C(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.
What is the InChIKey of N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide?
The InChIKey is GIKOIXZISKZGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N8OS.C35H34F3N7O4S.C34H33F3N8O4S.C34H38F3N7O3S.C32H37F3N8O4S2.C32H37F3N8O3S2/c1-22-25(20-46-13-11-27(12-14-46)44-33-31-17-29(18-36(37,38)39)49-35(31)43-21-42-33)6-9-32-30(22)16-28(19-40)47(32)15-10-24-4-7-26(8-5-24)45-34(48)23(2)41-3;1-2-31(48)42-24-5-3-23(4-6-24)34(49,19-46)18-45-26(16-39)12-21-11-22(30(47)14-29(21)45)17-44-9-7-25(8-10-44)43-32-28-13-27(15-35(36,37)38)50-33(28)41-20-40-32;1-2-30(48)43-29-4-3-22(15-39-29)33(49,18-46)17-45-24(14-38)10-20-9-21(28(47)12-27(20)45)16-44-7-5-23(6-8-44)42-31-26-11-25(13-34(35,36)37)50-32(26)41-19-40-31;1-2-31(47)41-23-5-3-20(4-6-23)30(46)18-44-25(16-38)12-21-11-22(29(45)14-28(21)44)17-43-9-7-24(8-10-43)42-32-27-13-26(15-34(35,36)37)48-33(27)40-19-39-32;1-2-49(46,47)40-23-5-9-42(10-6-23)29(45)18-43-24(16-36)12-20-11-21(28(44)14-27(20)43)17-41-7-3-22(4-8-41)39-30-26-13-25(15-32(33,34)35)48-31(26)38-19-37-30;1-2-48(45,46)40-24-5-7-41(8-6-24)11-12-43-25(18-36)14-21-13-22(29(44)16-28(21)43)19-42-9-3-23(4-10-42)39-30-27-15-26(17-32(33,34)35)47-31(27)38-20-37-30/h4-9,16-17,21,27H,2,10-15,18,20H2,1H3,(H,45,48)(H,42,43,44);2-6,11-14,20,25,46-47,49H,1,7-10,15,17-19H2,(H,42,48)(H,40,41,43);2-4,9-12,15,19,23,46-47,49H,1,5-8,13,16-18H2,(H,39,43,48)(H,40,41,42);2,11-14,19-20,23-24,30,45-46H,1,3-10,15,17-18H2,(H,41,47)(H,39,40,42);2,11-14,19,22-23,29,40,44-45H,1,3-10,15,17-18H2,(H,37,38,39);2,13-16,20,23-24,40,44H,1,3-12,17,19H2,(H,37,38,39).
What are the key properties of N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide?
N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide has a molecular weight of 4198.73 g/mol, XLogP of 32.64, 64 rotatable bonds, 23 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]phenyl]prop-2-enamide;N-[5-[1-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperidin-4-yl]ethenesulfonamide;N-[4-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]cyclohexyl]prop-2-enamide;N-[1-[2-[2-cyano-6-hydroxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidin-4-yl]ethenesulfonamide;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]phenyl]-2-isocyanoprop-2-enamide is sourced from PubChem (CID 158265762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).