(E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene

C231H251BrF25I3N30O21 — CID 167684706

IUPAC(E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(I)cn2)CC1.CN(C)C(=O)/C=C/CBr.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.Fc1ccc(I)cn1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCNCC4)nc3)cc12.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.Ic1ccccc1
InChIInChI=1S/C38H41F4N5O3.C37H40F4N4O4.2C33H33F4N5O2.C32H32F4N4O2.C16H14F4N2O.C15H21IN2O3.C10H19NO3.C6H10BrNO.C6H5I.C5H3FIN/c1-45(2)34(48)11-8-19-46-20-17-29(18-21-46)50-33-16-14-28(25-43-33)36(31(24-38(40,41)42)26-9-4-3-5-10-26)27-13-15-32-30(23-27)37(39)44-47(32)35-12-6-7-22-49-35;1-36(2,3)49-35(46)44-18-16-27(17-19-44)48-31-15-13-26(23-42-31)33(29(22-37(39,40)41)24-9-5-4-6-10-24)25-12-14-30-28(21-25)34(38)43-45(30)32-11-7-8-20-47-32;2*1-41(2)30(43)9-6-16-42-17-14-25(15-18-42)44-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)40-39-28)27(20-33(35,36)37)22-7-4-3-5-8-22;33-31-25-18-22(9-11-27(25)40(39-31)29-8-4-5-17-41-29)30(26(19-32(34,35)36)21-6-2-1-3-7-21)23-10-12-28(38-20-23)42-24-13-15-37-16-14-24;17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-15(2,3)21-14(19)18-8-6-12(7-9-18)20-13-5-4-11(16)10-17-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-8(2)6(9)4-3-5-7;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5/h3-5,8-11,13-16,23,25,29,35H,6-7,12,17-22,24H2,1-2H3;4-6,9-10,12-15,21,23,27,32H,7-8,11,16-20,22H2,1-3H3;2*3-13,19,21,25H,14-18,20H2,1-2H3,(H,39,40);1-3,6-7,9-12,18,20,24,29,37H,4-5,8,13-17,19H2;6-7,10,14H,1-2,5,8-9H2;4-5,10,12H,6-9H2,1-3H3;8,12H,4-7H2,1-3H3;3-4H,5H2,1-2H3;1-5H;1-3H/b11-8+,36-31-;33-29-;2*9-6+,31-27-;30-26-;;;;4-3+;;
InChIKeyWAXMXXFPJNIENE-WHQLHNMVSA-N
MW4719.30 g/mol
LogP51.10
Rot. Bonds47

About (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene

(E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene (PubChem CID 167684706) has the molecular formula C231H251BrF25I3N30O21 and a molecular weight of 4719.30 g/mol. Its IUPAC name is (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene.

Molecular Properties

Compound Name(E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene
PubChem CID167684706
Molecular FormulaC231H251BrF25I3N30O21
Molecular Weight4719.30 g/mol
Exact Mass4715.54
IUPAC Name(E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(I)cn2)CC1.CN(C)C(=O)/C=C/CBr.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.Fc1ccc(I)cn1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCNCC4)nc3)cc12.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.Ic1ccccc1
InChIInChI=1S/C38H41F4N5O3.C37H40F4N4O4.2C33H33F4N5O2.C32H32F4N4O2.C16H14F4N2O.C15H21IN2O3.C10H19NO3.C6H10BrNO.C6H5I.C5H3FIN/c1-45(2)34(48)11-8-19-46-20-17-29(18-21-46)50-33-16-14-28(25-43-33)36(31(24-38(40,41)42)26-9-4-3-5-10-26)27-13-15-32-30(23-27)37(39)44-47(32)35-12-6-7-22-49-35;1-36(2,3)49-35(46)44-18-16-27(17-19-44)48-31-15-13-26(23-42-31)33(29(22-37(39,40)41)24-9-5-4-6-10-24)25-12-14-30-28(21-25)34(38)43-45(30)32-11-7-8-20-47-32;2*1-41(2)30(43)9-6-16-42-17-14-25(15-18-42)44-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)40-39-28)27(20-33(35,36)37)22-7-4-3-5-8-22;33-31-25-18-22(9-11-27(25)40(39-31)29-8-4-5-17-41-29)30(26(19-32(34,35)36)21-6-2-1-3-7-21)23-10-12-28(38-20-23)42-24-13-15-37-16-14-24;17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-15(2,3)21-14(19)18-8-6-12(7-9-18)20-13-5-4-11(16)10-17-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-8(2)6(9)4-3-5-7;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5/h3-5,8-11,13-16,23,25,29,35H,6-7,12,17-22,24H2,1-2H3;4-6,9-10,12-15,21,23,27,32H,7-8,11,16-20,22H2,1-3H3;2*3-13,19,21,25H,14-18,20H2,1-2H3,(H,39,40);1-3,6-7,9-12,18,20,24,29,37H,4-5,8,13-17,19H2;6-7,10,14H,1-2,5,8-9H2;4-5,10,12H,6-9H2,1-3H3;8,12H,4-7H2,1-3H3;3-4H,5H2,1-2H3;1-5H;1-3H/b11-8+,36-31-;33-29-;2*9-6+,31-27-;30-26-;;;;4-3+;;
InChIKeyWAXMXXFPJNIENE-WHQLHNMVSA-N
XLogP51.10
TPSA523.01 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds47
Heavy Atoms311
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004719.30
LogP ≤ 551.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Analyze (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene?
The IUPAC name of (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene (CID 167684706) is (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene.
What is the SMILES notation for (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene?
The canonical SMILES for (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(I)cn2)CC1.CN(C)C(=O)/C=C/CBr.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.Fc1ccc(I)cn1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCNCC4)nc3)cc12.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.Ic1ccccc1.
What is the InChIKey of (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene?
The InChIKey is WAXMXXFPJNIENE-WHQLHNMVSA-N. The full InChI is InChI=1S/C38H41F4N5O3.C37H40F4N4O4.2C33H33F4N5O2.C32H32F4N4O2.C16H14F4N2O.C15H21IN2O3.C10H19NO3.C6H10BrNO.C6H5I.C5H3FIN/c1-45(2)34(48)11-8-19-46-20-17-29(18-21-46)50-33-16-14-28(25-43-33)36(31(24-38(40,41)42)26-9-4-3-5-10-26)27-13-15-32-30(23-27)37(39)44-47(32)35-12-6-7-22-49-35;1-36(2,3)49-35(46)44-18-16-27(17-19-44)48-31-15-13-26(23-42-31)33(29(22-37(39,40)41)24-9-5-4-6-10-24)25-12-14-30-28(21-25)34(38)43-45(30)32-11-7-8-20-47-32;2*1-41(2)30(43)9-6-16-42-17-14-25(15-18-42)44-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)40-39-28)27(20-33(35,36)37)22-7-4-3-5-8-22;33-31-25-18-22(9-11-27(25)40(39-31)29-8-4-5-17-41-29)30(26(19-32(34,35)36)21-6-2-1-3-7-21)23-10-12-28(38-20-23)42-24-13-15-37-16-14-24;17-15-12-10-11(4-3-8-16(18,19)20)6-7-13(12)22(21-15)14-5-1-2-9-23-14;1-15(2,3)21-14(19)18-8-6-12(7-9-18)20-13-5-4-11(16)10-17-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-8(2)6(9)4-3-5-7;7-6-4-2-1-3-5-6;6-5-2-1-4(7)3-8-5/h3-5,8-11,13-16,23,25,29,35H,6-7,12,17-22,24H2,1-2H3;4-6,9-10,12-15,21,23,27,32H,7-8,11,16-20,22H2,1-3H3;2*3-13,19,21,25H,14-18,20H2,1-2H3,(H,39,40);1-3,6-7,9-12,18,20,24,29,37H,4-5,8,13-17,19H2;6-7,10,14H,1-2,5,8-9H2;4-5,10,12H,6-9H2,1-3H3;8,12H,4-7H2,1-3H3;3-4H,5H2,1-2H3;1-5H;1-3H/b11-8+,36-31-;33-29-;2*9-6+,31-27-;30-26-;;;;4-3+;;.
What are the key properties of (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene?
(E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene has a molecular weight of 4719.30 g/mol, XLogP of 51.10, 47 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N,N-dimethylbut-2-enamide;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[(5-iodo-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate;bis((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]oxy]piperidin-1-yl]but-2-enamide);(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;2-fluoro-5-iodopyridine;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;iodobenzene is sourced from PubChem (CID 167684706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).