(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one

C166H170F20N30O5 — CID 167596746

IUPAC(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C(=O)/C=C/CN1CCC(Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN[C@@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN[C@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.O=C(/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1
InChIInChI=1S/C36H38F4N6O.2C33H34F4N6O.2C32H32F4N6O/c37-35-29-21-26(13-15-31(29)43-44-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(41-23-27)42-28-11-7-17-45(24-28)18-8-12-33(47)46-19-5-2-6-20-46;1-42(2)30(44)11-7-17-43-16-6-10-25(21-43)39-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)41-40-28)27(19-33(35,36)37)22-8-4-3-5-9-22;1-42(2)30(44)9-6-16-43-17-14-25(15-18-43)39-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)41-40-28)27(20-33(35,36)37)22-7-4-3-5-8-22;2*1-41(2)29(43)9-6-15-37-24-14-16-42(20-24)28-13-11-23(19-38-28)30(22-10-12-27-25(17-22)31(33)40-39-27)26(18-32(34,35)36)21-7-4-3-5-8-21/h1,3-4,8-10,12-16,21,23,28H,2,5-7,11,17-20,22,24H2,(H,41,42)(H,43,44);3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,38,39)(H,40,41);3-13,19,21,25H,14-18,20H2,1-2H3,(H,38,39)(H,40,41);2*3-13,17,19,24,37H,14-16,18,20H2,1-2H3,(H,39,40)/b12-8+,34-30-;11-7+,31-27-;9-6+,31-27-;2*9-6+,30-26-/t28-;25-;;2*24-/m11.10/s1
InChIKeyJEDSJTADDQZHBD-KSUZSGDKSA-N
MW3045.35 g/mol
LogP32.15
Rot. Bonds45

About (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one

(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one (PubChem CID 167596746) has the molecular formula C166H170F20N30O5 and a molecular weight of 3045.35 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one
PubChem CID167596746
Molecular FormulaC166H170F20N30O5
Molecular Weight3045.35 g/mol
Exact Mass3043.37
IUPAC Name(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C(=O)/C=C/CN1CCC(Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN[C@@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN[C@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.O=C(/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1
InChIInChI=1S/C36H38F4N6O.2C33H34F4N6O.2C32H32F4N6O/c37-35-29-21-26(13-15-31(29)43-44-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(41-23-27)42-28-11-7-17-45(24-28)18-8-12-33(47)46-19-5-2-6-20-46;1-42(2)30(44)11-7-17-43-16-6-10-25(21-43)39-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)41-40-28)27(19-33(35,36)37)22-8-4-3-5-9-22;1-42(2)30(44)9-6-16-43-17-14-25(15-18-43)39-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)41-40-28)27(20-33(35,36)37)22-7-4-3-5-8-22;2*1-41(2)29(43)9-6-15-37-24-14-16-42(20-24)28-13-11-23(19-38-28)30(22-10-12-27-25(17-22)31(33)40-39-27)26(18-32(34,35)36)21-7-4-3-5-8-21/h1,3-4,8-10,12-16,21,23,28H,2,5-7,11,17-20,22,24H2,(H,41,42)(H,43,44);3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,38,39)(H,40,41);3-13,19,21,25H,14-18,20H2,1-2H3,(H,38,39)(H,40,41);2*3-13,17,19,24,37H,14-16,18,20H2,1-2H3,(H,39,40)/b12-8+,34-30-;11-7+,31-27-;9-6+,31-27-;2*9-6+,30-26-/t28-;25-;;2*24-/m11.10/s1
InChIKeyJEDSJTADDQZHBD-KSUZSGDKSA-N
XLogP32.15
TPSA385.75 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003045.35
LogP ≤ 532.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

US10300056, Example 1
CID 129072547
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-pyridin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 156014376
5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 123927541
N-[5-[3-[7-[3-[2-[[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)indazol-1-yl]-methylamino]ethylamino]-5-fluorophenyl]-2,3-dihydro-1H-imidazo[4,5-c]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 136619701
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]anilino]ethyl-methylamino]indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
CID 136619702
N-[5-[3-[7-[3-[2-[[5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]-methylamino]ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136619711
1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea
CID 137087771
N-[5-[3-[7-[4-fluoro-3-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazol-7-yl]phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 137154849
6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-(pyridin-4-ylcarbamoyl)-2,3-dihydro-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 137387849
1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 138728151
N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 144667648
2-[1-[4-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazole-3-carbonyl]amino]pyridin-2-yl]-4,4-difluoropyrrolidin-3-yl]-N-[2-(3,3-difluoropyrrolidin-1-yl)pyridin-4-yl]-5-[5-[(dimethylamino)methyl]pyridin-3-yl]-1,1a-dihydrocyclopropa[b]quinoline-7-carboxamide
CID 144929082

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one (CID 167596746) is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one is CN(C)C(=O)/C=C/CN1CCC(Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN[C@@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN[C@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.O=C(/C=C/CN1CCC[C@@H](Nc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1.
What is the InChIKey of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one?
The InChIKey is JEDSJTADDQZHBD-KSUZSGDKSA-N. The full InChI is InChI=1S/C36H38F4N6O.2C33H34F4N6O.2C32H32F4N6O/c37-35-29-21-26(13-15-31(29)43-44-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(41-23-27)42-28-11-7-17-45(24-28)18-8-12-33(47)46-19-5-2-6-20-46;1-42(2)30(44)11-7-17-43-16-6-10-25(21-43)39-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)41-40-28)27(19-33(35,36)37)22-8-4-3-5-9-22;1-42(2)30(44)9-6-16-43-17-14-25(15-18-43)39-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)41-40-28)27(20-33(35,36)37)22-7-4-3-5-8-22;2*1-41(2)29(43)9-6-15-37-24-14-16-42(20-24)28-13-11-23(19-38-28)30(22-10-12-27-25(17-22)31(33)40-39-27)26(18-32(34,35)36)21-7-4-3-5-8-21/h1,3-4,8-10,12-16,21,23,28H,2,5-7,11,17-20,22,24H2,(H,41,42)(H,43,44);3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,38,39)(H,40,41);3-13,19,21,25H,14-18,20H2,1-2H3,(H,38,39)(H,40,41);2*3-13,17,19,24,37H,14-16,18,20H2,1-2H3,(H,39,40)/b12-8+,34-30-;11-7+,31-27-;9-6+,31-27-;2*9-6+,30-26-/t28-;25-;;2*24-/m11.10/s1.
What are the key properties of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one?
(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one has a molecular weight of 3045.35 g/mol, XLogP of 32.15, 45 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[[(3R)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-N,N-dimethyl-4-[[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]amino]but-2-enamide;(E)-1-piperidin-1-yl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]amino]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167596746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).