(E)-1-morpholin-2-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 175190114

IUPAC(E)-1-morpholin-2-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)C1CNCCO1
InChIInChI=1S/C40H43F4N5O4/c41-39-31-22-28(13-15-33(31)49(47-39)37-12-4-5-20-52-37)38(32(23-40(42,43)44)27-8-2-1-3-9-27)29-14-16-36(46-24-29)53-30-10-6-18-48(26-30)19-7-11-34(50)35-25-45-17-21-51-35/h1-3,7-9,11,13-16,22,24,30,35,37,45H,4-6,10,12,17-21,23,25-26H2/b11-7+,38-32-/t30-,35?,37?/m1/s1
InChIKeyQOYVUPLQBQVTEU-DVDOOLCNSA-N
MW733.81 g/mol
LogP7.14
Rot. Bonds11

About (E)-1-morpholin-2-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-2-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 175190114) has the molecular formula C40H43F4N5O4 and a molecular weight of 733.81 g/mol. Its IUPAC name is (E)-1-morpholin-2-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-2-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 CID175190114
Molecular FormulaC40H43F4N5O4
Molecular Weight733.81 g/mol
Exact Mass733.33
IUPAC Name(E)-1-morpholin-2-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)C1CNCCO1
InChIInChI=1S/C40H43F4N5O4/c41-39-31-22-28(13-15-33(31)49(47-39)37-12-4-5-20-52-37)38(32(23-40(42,43)44)27-8-2-1-3-9-27)29-14-16-36(46-24-29)53-30-10-6-18-48(26-30)19-7-11-34(50)35-25-45-17-21-51-35/h1-3,7-9,11,13-16,22,24,30,35,37,45H,4-6,10,12,17-21,23,25-26H2/b11-7+,38-32-/t30-,35?,37?/m1/s1
InChIKeyQOYVUPLQBQVTEU-DVDOOLCNSA-N
XLogP7.14
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-morpholin-2-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-2-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-2-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 175190114) is (E)-1-morpholin-2-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-2-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-2-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)C1CNCCO1.
What is the InChIKey of (E)-1-morpholin-2-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 QOYVUPLQBQVTEU-DVDOOLCNSA-N. The full InChI is InChI=1S/C40H43F4N5O4/c41-39-31-22-28(13-15-33(31)49(47-39)37-12-4-5-20-52-37)38(32(23-40(42,43)44)27-8-2-1-3-9-27)29-14-16-36(46-24-29)53-30-10-6-18-48(26-30)19-7-11-34(50)35-25-45-17-21-51-35/h1-3,7-9,11,13-16,22,24,30,35,37,45H,4-6,10,12,17-21,23,25-26H2/b11-7+,38-32-/t30-,35?,37?/m1/s1.
What are the key properties of (E)-1-morpholin-2-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-2-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 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-morpholin-2-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 175190114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).