(E)-1-morpholin-4-yl-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-en-1-one

C40H43F4N5O4 — CID 155430055

IUPAC(E)-1-morpholin-4-yl-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-en-1-one
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)N1CCOCC1
InChIInChI=1S/C40H43F4N5O4/c41-39-32-24-29(13-15-34(32)49(46-39)37-12-4-5-21-52-37)38(33(25-40(42,43)44)28-8-2-1-3-9-28)30-14-16-35(45-26-30)53-31-10-6-17-47(27-31)18-7-11-36(50)48-19-22-51-23-20-48/h1-3,7-9,11,13-16,24,26,31,37H,4-6,10,12,17-23,25,27H2/b11-7+,38-33-/t31-,37?/m1/s1
InChIKeyRRICKDWSKJYOMS-CHTZNJIPSA-N
MW733.81 g/mol
LogP7.44
Rot. Bonds10

About (E)-1-morpholin-4-yl-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-en-1-one

(E)-1-morpholin-4-yl-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-en-1-one (PubChem CID 155430055) has the molecular formula C40H43F4N5O4 and a molecular weight of 733.81 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-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-en-1-one.

Molecular Properties

Compound Name(E)-1-morpholin-4-yl-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-en-1-one
PubChem CID155430055
Molecular FormulaC40H43F4N5O4
Molecular Weight733.81 g/mol
Exact Mass733.33
IUPAC Name(E)-1-morpholin-4-yl-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-en-1-one
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)N1CCOCC1
InChIInChI=1S/C40H43F4N5O4/c41-39-32-24-29(13-15-34(32)49(46-39)37-12-4-5-21-52-37)38(33(25-40(42,43)44)28-8-2-1-3-9-28)30-14-16-35(45-26-30)53-31-10-6-17-47(27-31)18-7-11-36(50)48-19-22-51-23-20-48/h1-3,7-9,11,13-16,24,26,31,37H,4-6,10,12,17-23,25,27H2/b11-7+,38-33-/t31-,37?/m1/s1
InChIKeyRRICKDWSKJYOMS-CHTZNJIPSA-N
XLogP7.44
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 57.44
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)-1-morpholin-4-yl-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-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-morpholin-4-yl-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-en-1-one?
The IUPAC name of (E)-1-morpholin-4-yl-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-en-1-one (CID 155430055) is (E)-1-morpholin-4-yl-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-en-1-one.
What is the SMILES notation for (E)-1-morpholin-4-yl-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-en-1-one?
The canonical SMILES for (E)-1-morpholin-4-yl-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-en-1-one is O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)N1CCOCC1.
What is the InChIKey of (E)-1-morpholin-4-yl-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-en-1-one?
The InChIKey is RRICKDWSKJYOMS-CHTZNJIPSA-N. The full InChI is InChI=1S/C40H43F4N5O4/c41-39-32-24-29(13-15-34(32)49(46-39)37-12-4-5-21-52-37)38(33(25-40(42,43)44)28-8-2-1-3-9-28)30-14-16-35(45-26-30)53-31-10-6-17-47(27-31)18-7-11-36(50)48-19-22-51-23-20-48/h1-3,7-9,11,13-16,24,26,31,37H,4-6,10,12,17-23,25,27H2/b11-7+,38-33-/t31-,37?/m1/s1.
What are the key properties of (E)-1-morpholin-4-yl-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-en-1-one?
(E)-1-morpholin-4-yl-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-en-1-one has a molecular weight of 733.81 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-morpholin-4-yl-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-en-1-one is sourced from PubChem (CID 155430055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).