(E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide

C39H40F4N6O3 — CID 155429902

IUPAC(E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(C#N)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H40F4N6O3/c1-47(2)35(50)8-6-19-48-18-5-7-30(25-48)52-34-17-15-29(24-45-34)37(32(22-39(41,42)43)27-12-10-26(23-44)11-13-27)28-14-16-33-31(21-28)38(40)46-49(33)36-9-3-4-20-51-36/h6,8,10-17,21,24,30,36H,3-5,7,9,18-20,22,25H2,1-2H3/b8-6+,37-32-/t30-,36?/m1/s1
InChIKeyADWVZTKQANJQNO-RUEKUMKVSA-N
MW716.78 g/mol
LogP7.54
Rot. Bonds10

About (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide

(E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (PubChem CID 155429902) has the molecular formula C39H40F4N6O3 and a molecular weight of 716.78 g/mol. Its IUPAC name is (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
PubChem CID155429902
Molecular FormulaC39H40F4N6O3
Molecular Weight716.78 g/mol
Exact Mass716.31
IUPAC Name(E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(C#N)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H40F4N6O3/c1-47(2)35(50)8-6-19-48-18-5-7-30(25-48)52-34-17-15-29(24-45-34)37(32(22-39(41,42)43)27-12-10-26(23-44)11-13-27)28-14-16-33-31(21-28)38(40)46-49(33)36-9-3-4-20-51-36/h6,8,10-17,21,24,30,36H,3-5,7,9,18-20,22,25H2,1-2H3/b8-6+,37-32-/t30-,36?/m1/s1
InChIKeyADWVZTKQANJQNO-RUEKUMKVSA-N
XLogP7.54
TPSA96.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide (CID 155429902) is (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(C#N)cc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.
What is the InChIKey of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
The InChIKey is ADWVZTKQANJQNO-RUEKUMKVSA-N. The full InChI is InChI=1S/C39H40F4N6O3/c1-47(2)35(50)8-6-19-48-18-5-7-30(25-48)52-34-17-15-29(24-45-34)37(32(22-39(41,42)43)27-12-10-26(23-44)11-13-27)28-14-16-33-31(21-28)38(40)46-49(33)36-9-3-4-20-51-36/h6,8,10-17,21,24,30,36H,3-5,7,9,18-20,22,25H2,1-2H3/b8-6+,37-32-/t30-,36?/m1/s1.
What are the key properties of (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide?
(E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide has a molecular weight of 716.78 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-3-[[5-[(Z)-2-(4-cyanophenyl)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 155429902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).