(E)-N-(oxan-4-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-enamide

C36H37F4N5O3 — CID 155429901

IUPAC(E)-N-(oxan-4-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-enamide
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCOCC1
InChIInChI=1S/C36H37F4N5O3/c37-35-29-20-25(10-12-31(29)43-44-35)34(30(21-36(38,39)40)24-6-2-1-3-7-24)26-11-13-33(41-22-26)48-28-8-4-16-45(23-28)17-5-9-32(46)42-27-14-18-47-19-15-27/h1-3,5-7,9-13,20,22,27-28H,4,8,14-19,21,23H2,(H,42,46)(H,43,44)/b9-5+,34-30-/t28-/m1/s1
InChIKeyVEGFPFSHHTWQER-QQSOVHRYSA-N
MW663.72 g/mol
LogP6.70
Rot. Bonds10

About (E)-N-(oxan-4-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-enamide

(E)-N-(oxan-4-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-enamide (PubChem CID 155429901) has the molecular formula C36H37F4N5O3 and a molecular weight of 663.72 g/mol. Its IUPAC name is (E)-N-(oxan-4-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-enamide.

Molecular Properties

Compound Name(E)-N-(oxan-4-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-enamide
PubChem CID155429901
Molecular FormulaC36H37F4N5O3
Molecular Weight663.72 g/mol
Exact Mass663.28
IUPAC Name(E)-N-(oxan-4-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-enamide
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCOCC1
InChIInChI=1S/C36H37F4N5O3/c37-35-29-20-25(10-12-31(29)43-44-35)34(30(21-36(38,39)40)24-6-2-1-3-7-24)26-11-13-33(41-22-26)48-28-8-4-16-45(23-28)17-5-9-32(46)42-27-14-18-47-19-15-27/h1-3,5-7,9-13,20,22,27-28H,4,8,14-19,21,23H2,(H,42,46)(H,43,44)/b9-5+,34-30-/t28-/m1/s1
InChIKeyVEGFPFSHHTWQER-QQSOVHRYSA-N
XLogP6.70
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.72
LogP ≤ 56.70
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)-N-(oxan-4-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-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(oxan-4-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-enamide?
The IUPAC name of (E)-N-(oxan-4-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-enamide (CID 155429901) is (E)-N-(oxan-4-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-enamide.
What is the SMILES notation for (E)-N-(oxan-4-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-enamide?
The canonical SMILES for (E)-N-(oxan-4-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-enamide is O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1)NC1CCOCC1.
What is the InChIKey of (E)-N-(oxan-4-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-enamide?
The InChIKey is VEGFPFSHHTWQER-QQSOVHRYSA-N. The full InChI is InChI=1S/C36H37F4N5O3/c37-35-29-20-25(10-12-31(29)43-44-35)34(30(21-36(38,39)40)24-6-2-1-3-7-24)26-11-13-33(41-22-26)48-28-8-4-16-45(23-28)17-5-9-32(46)42-27-14-18-47-19-15-27/h1-3,5-7,9-13,20,22,27-28H,4,8,14-19,21,23H2,(H,42,46)(H,43,44)/b9-5+,34-30-/t28-/m1/s1.
What are the key properties of (E)-N-(oxan-4-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-enamide?
(E)-N-(oxan-4-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-enamide has a molecular weight of 663.72 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(oxan-4-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-enamide is sourced from PubChem (CID 155429901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).