(E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole

C158H170Br2F16N20O12 — CID 167548249

About (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole

(E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole (PubChem CID 167548249) has the molecular formula C158H170Br2F16N20O12 and a molecular weight of 3005.00 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole
• PubChem CID: 167548249
• Molecular Formula: C158H170Br2F16N20O12
• Molecular Weight: 3005.00 g/mol
• Exact Mass: 3001.14
• IUPAC Name: (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole
• SMILES: Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(O[C@@H]4CCCNC4)nc3)cc12.O=C(/C=C/CBr)NC1CCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)NC1CCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1.O=C(O)/C=C/CBr
• InChI: InChI=1S/C41H45F4N5O3.2C36H37F4N5O2.C32H32F4N4O2.C9H14BrNO.C4H5BrO2/c42-40-33-24-29(17-19-35(33)50(48-40)38-16-6-7-23-52-38)39(34(25-41(43,44)45)28-10-2-1-3-11-28)30-18-20-37(46-26-30)53-32-14-8-21-49(27-32)22-9-15-36(51)47-31-12-4-5-13-31;2*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;33-31-25-17-22(11-13-27(25)40(39-31)29-10-4-5-16-41-29)30(26(18-32(34,35)36)21-7-2-1-3-8-21)23-12-14-28(38-19-23)42-24-9-6-15-37-20-24;10-7-3-6-9(12)11-8-4-1-2-5-8;5-3-1-2-4(6)7/h1-3,9-11,15,17-20,24,26,31-32,38H,4-8,12-14,16,21-23,25,27H2,(H,47,51);2*1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44);1-3,7-8,11-14,17,19,24,29,37H,4-6,9-10,15-16,18,20H2;3,6,8H,1-2,4-5,7H2,(H,11,12);1-2H,3H2,(H,6,7)/b15-9+,39-34-;2*13-7+,34-30-;30-26-;6-3+;2-1+/t32-,38?;2*28-;24-,29?;;/m1111../s1
• InChIKey: CBMXWVLGZZRCQV-RIGBNBKQSA-N
• XLogP: 33.90
• TPSA: 375.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3005.00
LogP ≤ 5	33.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?

The IUPAC name of (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole (CID 167548249) is (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole.

What is the SMILES notation for (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?

The canonical SMILES for (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole is Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(O[C@@H]4CCCNC4)nc3)cc12.O=C(/C=C/CBr)NC1CCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)NC1CCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCCC1.O=C(O)/C=C/CBr.

What is the InChIKey of (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?

The InChIKey is CBMXWVLGZZRCQV-RIGBNBKQSA-N. The full InChI is InChI=1S/C41H45F4N5O3.2C36H37F4N5O2.C32H32F4N4O2.C9H14BrNO.C4H5BrO2/c42-40-33-24-29(17-19-35(33)50(48-40)38-16-6-7-23-52-38)39(34(25-41(43,44)45)28-10-2-1-3-11-28)30-18-20-37(46-26-30)53-32-14-8-21-49(27-32)22-9-15-36(51)47-31-12-4-5-13-31;2*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;33-31-25-17-22(11-13-27(25)40(39-31)29-10-4-5-16-41-29)30(26(18-32(34,35)36)21-7-2-1-3-8-21)23-12-14-28(38-19-23)42-24-9-6-15-37-20-24;10-7-3-6-9(12)11-8-4-1-2-5-8;5-3-1-2-4(6)7/h1-3,9-11,15,17-20,24,26,31-32,38H,4-8,12-14,16,21-23,25,27H2,(H,47,51);2*1-3,7-9,13-17,20,22,27-28H,4-6,10-12,18-19,21,23H2,(H,42,46)(H,43,44);1-3,7-8,11-14,17,19,24,29,37H,4-6,9-10,15-16,18,20H2;3,6,8H,1-2,4-5,7H2,(H,11,12);1-2H,3H2,(H,6,7)/b15-9+,39-34-;2*13-7+,34-30-;30-26-;6-3+;2-1+/t32-,38?;2*28-;24-,29?;;/m1111../s1.

What are the key properties of (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole?

(E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole has a molecular weight of 3005.00 g/mol, XLogP of 33.90, 43 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoic acid;(E)-4-bromo-N-cyclopentylbut-2-enamide;bis((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-cyclopentyl-4-[(3R)-3-[[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;3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]indazole is sourced from PubChem (CID 167548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).