(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

C35H36F4N6O2 — CID 155430402

IUPAC(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
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCNCC1
InChIInChI=1S/C35H36F4N6O2/c36-34-28-20-25(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/h1-3,5-7,9-13,20,22,27,40H,4,8,14-19,21,23H2,(H,42,43)/b9-5+,33-29-/t27-/m1/s1
InChIKeyPWIBEQVDUSLCAO-CHVYZYBTSA-N
MW648.71 g/mol
LogP5.84
Rot. Bonds9

About (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

(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 155430402) has the molecular formula C35H36F4N6O2 and a molecular weight of 648.71 g/mol. Its IUPAC name is (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(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 CID155430402
Molecular FormulaC35H36F4N6O2
Molecular Weight648.71 g/mol
Exact Mass648.28
IUPAC Name(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
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)N1CCNCC1
InChIInChI=1S/C35H36F4N6O2/c36-34-28-20-25(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/h1-3,5-7,9-13,20,22,27,40H,4,8,14-19,21,23H2,(H,42,43)/b9-5+,33-29-/t27-/m1/s1
InChIKeyPWIBEQVDUSLCAO-CHVYZYBTSA-N
XLogP5.84
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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 (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 155430402) is (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 (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 (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 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 (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 PWIBEQVDUSLCAO-CHVYZYBTSA-N. The full InChI is InChI=1S/C35H36F4N6O2/c36-34-28-20-25(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/h1-3,5-7,9-13,20,22,27,40H,4,8,14-19,21,23H2,(H,42,43)/b9-5+,33-29-/t27-/m1/s1.
What are the key properties of (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?
(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 648.71 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 155430402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).