tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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)

C161H178BrF16N23O14 — CID 167559687

About tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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)

tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 167559687) has the molecular formula C161H178BrF16N23O14 and a molecular weight of 3043.21 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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: tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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: 167559687
• Molecular Formula: C161H178BrF16N23O14
• Molecular Weight: 3043.21 g/mol
• Exact Mass: 3040.29
• IUPAC Name: tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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)
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)/C=C/CBr)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)/C=C/CN2CCC[C@@H](Oc3ccc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5c(c4)c(F)nn5C4CCCCO4)cn3)C2)CC1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCCCC4)nc3)cc12.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCNCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCNCC1
• InChI: InChI=1S/C45H52F4N6O5.2C35H36F4N6O2.C33H33F4N3O2.C13H21BrN2O3/c1-44(2,3)60-43(57)54-24-22-53(23-25-54)39(56)14-10-21-52-20-9-13-34(30-52)59-38-19-17-33(29-50-38)41(36(28-45(47,48)49)31-11-5-4-6-12-31)32-16-18-37-35(27-32)42(46)51-55(37)40-15-7-8-26-58-40;2*36-34-28-20-25(10-12-30(28)42-43-34)33(29(21-35(37,38)39)24-6-2-1-3-7-24)26-11-13-31(41-22-26)47-27-8-4-16-44(23-27)17-5-9-32(46)45-18-14-40-15-19-45;34-32-26-19-23(14-16-28(26)40(39-32)30-13-7-8-18-41-30)31(27(20-33(35,36)37)22-9-3-1-4-10-22)24-15-17-29(38-21-24)42-25-11-5-2-6-12-25;1-13(2,3)19-12(18)16-9-7-15(8-10-16)11(17)5-4-6-14/h4-6,10-12,14,16-19,27,29,34,40H,7-9,13,15,20-26,28,30H2,1-3H3;2*1-3,5-7,9-13,20,22,27,40H,4,8,14-19,21,23H2,(H,42,43);1,3-4,9-10,14-17,19,21,25,30H,2,5-8,11-13,18,20H2;4-5H,6-10H2,1-3H3/b14-10+,41-36-;2*9-5+,33-29-;31-27-;5-4+/t34-,40?;2*27-;;/m111../s1
• InChIKey: DMESZEUKQCKYQG-IAAIFRIZSA-N
• XLogP: 31.25
• TPSA: 374.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3043.21
LogP ≤ 5	31.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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 tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 167559687) is tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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(C)(C)OC(=O)N1CCN(C(=O)/C=C/CBr)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)/C=C/CN2CCC[C@@H](Oc3ccc(/C(=C(/CC(F)(F)F)c4ccccc4)c4ccc5c(c4)c(F)nn5C4CCCCO4)cn3)C2)CC1.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCCCC4)nc3)cc12.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCNCC1.O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCNCC1.

What is the InChIKey of tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 DMESZEUKQCKYQG-IAAIFRIZSA-N. The full InChI is InChI=1S/C45H52F4N6O5.2C35H36F4N6O2.C33H33F4N3O2.C13H21BrN2O3/c1-44(2,3)60-43(57)54-24-22-53(23-25-54)39(56)14-10-21-52-20-9-13-34(30-52)59-38-19-17-33(29-50-38)41(36(28-45(47,48)49)31-11-5-4-6-12-31)32-16-18-37-35(27-32)42(46)51-55(37)40-15-7-8-26-58-40;2*36-34-28-20-25(10-12-30(28)42-43-34)33(29(21-35(37,38)39)24-6-2-1-3-7-24)26-11-13-31(41-22-26)47-27-8-4-16-44(23-27)17-5-9-32(46)45-18-14-40-15-19-45;34-32-26-19-23(14-16-28(26)40(39-32)30-13-7-8-18-41-30)31(27(20-33(35,36)37)22-9-3-1-4-10-22)24-15-17-29(38-21-24)42-25-11-5-2-6-12-25;1-13(2,3)19-12(18)16-9-7-15(8-10-16)11(17)5-4-6-14/h4-6,10-12,14,16-19,27,29,34,40H,7-9,13,15,20-26,28,30H2,1-3H3;2*1-3,5-7,9-13,20,22,27,40H,4,8,14-19,21,23H2,(H,42,43);1,3-4,9-10,14-17,19,21,25,30H,2,5-8,11-13,18,20H2;4-5H,6-10H2,1-3H3/b14-10+,41-36-;2*9-5+,33-29-;31-27-;5-4+/t34-,40?;2*27-;;/m111../s1.

What are the key properties of tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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)?

tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 3043.21 g/mol, XLogP of 31.25, 37 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(E)-4-bromobut-2-enoyl]piperazine-1-carboxylate;tert-butyl 4-[(E)-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-enoyl]piperazine-1-carboxylate;5-[(Z)-1-(6-cyclohexyloxy-3-pyridinyl)-4,4,4-trifluoro-2-phenylbut-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;bis((E)-1-piperazin-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 167559687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).