bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide

C150H160F16I2N24O14 — CID 167542276

About bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide

bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (PubChem CID 167542276) has the molecular formula C150H160F16I2N24O14 and a molecular weight of 3080.86 g/mol. Its IUPAC name is bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.

Molecular Properties

• Compound Name: bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
• PubChem CID: 167542276
• Molecular Formula: C150H160F16I2N24O14
• Molecular Weight: 3080.86 g/mol
• Exact Mass: 3079.04
• IUPAC Name: bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
• SMILES: CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(I)cn2)C1.CNC(=O)c1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1.CNC(=O)c1ccc(/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.CNC(=O)c1ccc(/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.CNC(=O)c1ccc(I)cc1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12
• InChI: InChI=1S/C40H44F4N6O4.2C35H36F4N6O3.C16H14F4N2O.C16H22IN3O2.C8H8INO/c1-45-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33-31(22-28)38(41)47-50(33)36-10-4-5-21-53-36)29-16-18-34(46-24-29)54-30-8-6-19-49(25-30)20-7-9-35(51)48(2)3;2*1-40-34(47)23-10-8-22(9-11-23)28(19-35(37,38)39)32(24-12-14-29-27(18-24)33(36)43-42-29)25-13-15-30(41-20-25)48-26-6-4-16-45(21-26)17-5-7-31(46)44(2)3;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;1-19(2)16(21)6-4-10-20-9-3-5-14(12-20)22-15-8-7-13(17)11-18-15;1-10-8(11)6-2-4-7(9)5-3-6/h7,9,11-18,22,24,30,36H,4-6,8,10,19-21,23,25H2,1-3H3,(H,45,52);2*5,7-15,18,20,26H,4,6,16-17,19,21H2,1-3H3,(H,40,47)(H,42,43);6-7,10,14H,1-2,5,8-9H2;4,6-8,11,14H,3,5,9-10,12H2,1-2H3;2-5H,1H3,(H,10,11)/b9-7+,37-32-;2*7-5+,32-28-;;6-4+;/t30-,36?;2*26-;;14-;/m111.1./s1
• InChIKey: BIRZEXZHLLPSLL-WMOZDPGLSA-N
• XLogP: 26.74
• TPSA: 410.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3080.86
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

The IUPAC name of bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (CID 167542276) is bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.

What is the SMILES notation for bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

The canonical SMILES for bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(I)cn2)C1.CNC(=O)c1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1.CNC(=O)c1ccc(/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.CNC(=O)c1ccc(/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.CNC(=O)c1ccc(I)cc1.Fc1nn(C2CCCCO2)c2ccc(C#CCC(F)(F)F)cc12.

What is the InChIKey of bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

The InChIKey is BIRZEXZHLLPSLL-WMOZDPGLSA-N. The full InChI is InChI=1S/C40H44F4N6O4.2C35H36F4N6O3.C16H14F4N2O.C16H22IN3O2.C8H8INO/c1-45-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33-31(22-28)38(41)47-50(33)36-10-4-5-21-53-36)29-16-18-34(46-24-29)54-30-8-6-19-49(25-30)20-7-9-35(51)48(2)3;2*1-40-34(47)23-10-8-22(9-11-23)28(19-35(37,38)39)32(24-12-14-29-27(18-24)33(36)43-42-29)25-13-15-30(41-20-25)48-26-6-4-16-45(21-26)17-5-7-31(46)44(2)3;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;1-19(2)16(21)6-4-10-20-9-3-5-14(12-20)22-15-8-7-13(17)11-18-15;1-10-8(11)6-2-4-7(9)5-3-6/h7,9,11-18,22,24,30,36H,4-6,8,10,19-21,23,25H2,1-3H3,(H,45,52);2*5,7-15,18,20,26H,4,6,16-17,19,21H2,1-3H3,(H,40,47)(H,42,43);6-7,10,14H,1-2,5,8-9H2;4,6-8,11,14H,3,5,9-10,12H2,1-2H3;2-5H,1H3,(H,10,11)/b9-7+,37-32-;2*7-5+,32-28-;;6-4+;/t30-,36?;2*26-;;14-;/m111.1./s1.

What are the key properties of bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?

bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide has a molecular weight of 3080.86 g/mol, XLogP of 26.74, 38 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide);4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide;3-fluoro-1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4-iodo-N-methylbenzamide;(E)-4-[(3R)-3-[(5-iodo-2-pyridinyl)oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 167542276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).