(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one

C175H179F21N26O11 — CID 167654683

IUPAC(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one
SMILESCC(=O)Nc1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3n[nH]c(F)c3c2)cc1.CC(C)(C)NC(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(F)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1
InChIInChI=1S/2C36H37F4N5O2.C35H36F4N6O3.C35H37F4N5O2.C33H32F5N5O2/c37-35-29-21-26(13-15-31(29)42-43-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(41-23-27)47-28-11-7-17-44(24-28)18-8-12-33(46)45-19-5-2-6-20-45;37-35-29-20-25(14-16-31(29)43-44-35)34(30(21-36(38,39)40)24-8-2-1-3-9-24)26-15-17-33(41-22-26)47-28-12-6-18-45(23-28)19-7-13-32(46)42-27-10-4-5-11-27;1-22(46)41-26-12-8-23(9-13-26)29(19-35(37,38)39)33(24-10-14-30-28(18-24)34(36)43-42-30)25-11-15-31(40-20-25)48-27-6-4-16-45(21-27)17-5-7-32(47)44(2)3;1-34(2,3)41-30(45)12-8-18-44-17-7-11-26(22-44)46-31-16-14-25(21-40-31)32(24-13-15-29-27(19-24)33(36)43-42-29)28(20-35(37,38)39)23-9-5-4-6-10-23;1-42(2)30(44)6-4-16-43-15-3-5-25(20-43)45-29-14-10-23(19-39-29)31(22-9-13-28-26(17-22)32(35)41-40-28)27(18-33(36,37)38)21-7-11-24(34)12-8-21/h1,3-4,8-10,12-16,21,23,28H,2,5-7,11,17-20,22,24H2,(H,42,43);1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44);5,7-15,18,20,27H,4,6,16-17,19,21H2,1-3H3,(H,41,46)(H,42,43);4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,41,45)(H,42,43);4,6-14,17,19,25H,3,5,15-16,18,20H2,1-2H3,(H,40,41)/b12-8+,34-30-;13-7+,34-30-;7-5+,33-29-;12-8+,32-28-;6-4+,31-27-/t2*28-;27-;26-;25-/m11111/s1
InChIKeyRBUBMYVGCSUSHL-RLQJCYIWSA-N
MW3221.49 g/mol
LogP35.30
Rot. Bonds47

About (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one

(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one (PubChem CID 167654683) has the molecular formula C175H179F21N26O11 and a molecular weight of 3221.49 g/mol. Its IUPAC name is (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one
PubChem CID167654683
Molecular FormulaC175H179F21N26O11
Molecular Weight3221.49 g/mol
Exact Mass3219.39
IUPAC Name(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one
SMILESCC(=O)Nc1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3n[nH]c(F)c3c2)cc1.CC(C)(C)NC(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(F)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1
InChIInChI=1S/2C36H37F4N5O2.C35H36F4N6O3.C35H37F4N5O2.C33H32F5N5O2/c37-35-29-21-26(13-15-31(29)42-43-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(41-23-27)47-28-11-7-17-44(24-28)18-8-12-33(46)45-19-5-2-6-20-45;37-35-29-20-25(14-16-31(29)43-44-35)34(30(21-36(38,39)40)24-8-2-1-3-9-24)26-15-17-33(41-22-26)47-28-12-6-18-45(23-28)19-7-13-32(46)42-27-10-4-5-11-27;1-22(46)41-26-12-8-23(9-13-26)29(19-35(37,38)39)33(24-10-14-30-28(18-24)34(36)43-42-30)25-11-15-31(40-20-25)48-27-6-4-16-45(21-27)17-5-7-32(47)44(2)3;1-34(2,3)41-30(45)12-8-18-44-17-7-11-26(22-44)46-31-16-14-25(21-40-31)32(24-13-15-29-27(19-24)33(36)43-42-29)28(20-35(37,38)39)23-9-5-4-6-10-23;1-42(2)30(44)6-4-16-43-15-3-5-25(20-43)45-29-14-10-23(19-39-29)31(22-9-13-28-26(17-22)32(35)41-40-28)27(18-33(36,37)38)21-7-11-24(34)12-8-21/h1,3-4,8-10,12-16,21,23,28H,2,5-7,11,17-20,22,24H2,(H,42,43);1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44);5,7-15,18,20,27H,4,6,16-17,19,21H2,1-3H3,(H,41,46)(H,42,43);4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,41,45)(H,42,43);4,6-14,17,19,25H,3,5,15-16,18,20H2,1-2H3,(H,40,41)/b12-8+,34-30-;13-7+,34-30-;7-5+,33-29-;12-8+,32-28-;6-4+,31-27-/t2*28-;27-;26-;25-/m11111/s1
InChIKeyRBUBMYVGCSUSHL-RLQJCYIWSA-N
XLogP35.30
TPSA418.43 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds47
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003221.49
LogP ≤ 535.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one (CID 167654683) is (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one is CC(=O)Nc1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3n[nH]c(F)c3c2)cc1.CC(C)(C)NC(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(F)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1.
What is the InChIKey of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one?
The InChIKey is RBUBMYVGCSUSHL-RLQJCYIWSA-N. The full InChI is InChI=1S/2C36H37F4N5O2.C35H36F4N6O3.C35H37F4N5O2.C33H32F5N5O2/c37-35-29-21-26(13-15-31(29)42-43-35)34(30(22-36(38,39)40)25-9-3-1-4-10-25)27-14-16-32(41-23-27)47-28-11-7-17-44(24-28)18-8-12-33(46)45-19-5-2-6-20-45;37-35-29-20-25(14-16-31(29)43-44-35)34(30(21-36(38,39)40)24-8-2-1-3-9-24)26-15-17-33(41-22-26)47-28-12-6-18-45(23-28)19-7-13-32(46)42-27-10-4-5-11-27;1-22(46)41-26-12-8-23(9-13-26)29(19-35(37,38)39)33(24-10-14-30-28(18-24)34(36)43-42-30)25-11-15-31(40-20-25)48-27-6-4-16-45(21-27)17-5-7-32(47)44(2)3;1-34(2,3)41-30(45)12-8-18-44-17-7-11-26(22-44)46-31-16-14-25(21-40-31)32(24-13-15-29-27(19-24)33(36)43-42-29)28(20-35(37,38)39)23-9-5-4-6-10-23;1-42(2)30(44)6-4-16-43-15-3-5-25(20-43)45-29-14-10-23(19-39-29)31(22-9-13-28-26(17-22)32(35)41-40-28)27(18-33(36,37)38)21-7-11-24(34)12-8-21/h1,3-4,8-10,12-16,21,23,28H,2,5-7,11,17-20,22,24H2,(H,42,43);1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44);5,7-15,18,20,27H,4,6,16-17,19,21H2,1-3H3,(H,41,46)(H,42,43);4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,41,45)(H,42,43);4,6-14,17,19,25H,3,5,15-16,18,20H2,1-2H3,(H,40,41)/b12-8+,34-30-;13-7+,34-30-;7-5+,33-29-;12-8+,32-28-;6-4+,31-27-/t2*28-;27-;26-;25-/m11111/s1.
What are the key properties of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one?
(E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one has a molecular weight of 3221.49 g/mol, XLogP of 35.30, 47 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-acetamidophenyl)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide;(E)-N-tert-butyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N-cyclopentyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-fluorophenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]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]oxy]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167654683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).