(E)-N-(oxan-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-enamide

C41H45F4N5O4 — CID 155430040

IUPAC(E)-N-(oxan-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-enamide
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)NC1CCOCC1
InChIInChI=1S/C41H45F4N5O4/c42-40-33-24-29(13-15-35(33)50(48-40)38-12-4-5-21-53-38)39(34(25-41(43,44)45)28-8-2-1-3-9-28)30-14-16-37(46-26-30)54-32-10-6-19-49(27-32)20-7-11-36(51)47-31-17-22-52-23-18-31/h1-3,7-9,11,13-16,24,26,31-32,38H,4-6,10,12,17-23,25,27H2,(H,47,51)/b11-7+,39-34-/t32-,38?/m1/s1
InChIKeyVYFZZDIPJFYUJZ-AMIYFQAWSA-N
MW747.83 g/mol
LogP7.88
Rot. Bonds11

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

(E)-N-(oxan-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-enamide (PubChem CID 155430040) has the molecular formula C41H45F4N5O4 and a molecular weight of 747.83 g/mol. Its IUPAC name is (E)-N-(oxan-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-enamide.

Molecular Properties

Compound Name(E)-N-(oxan-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-enamide
PubChem CID155430040
Molecular FormulaC41H45F4N5O4
Molecular Weight747.83 g/mol
Exact Mass747.34
IUPAC Name(E)-N-(oxan-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-enamide
SMILESO=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1)NC1CCOCC1
InChIInChI=1S/C41H45F4N5O4/c42-40-33-24-29(13-15-35(33)50(48-40)38-12-4-5-21-53-38)39(34(25-41(43,44)45)28-8-2-1-3-9-28)30-14-16-37(46-26-30)54-32-10-6-19-49(27-32)20-7-11-36(51)47-31-17-22-52-23-18-31/h1-3,7-9,11,13-16,24,26,31-32,38H,4-6,10,12,17-23,25,27H2,(H,47,51)/b11-7+,39-34-/t32-,38?/m1/s1
InChIKeyVYFZZDIPJFYUJZ-AMIYFQAWSA-N
XLogP7.88
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.83
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155430040) is (E)-N-(oxan-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-enamide.
What is the SMILES notation for (E)-N-(oxan-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-enamide?
The canonical SMILES for (E)-N-(oxan-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-enamide is O=C(/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is VYFZZDIPJFYUJZ-AMIYFQAWSA-N. The full InChI is InChI=1S/C41H45F4N5O4/c42-40-33-24-29(13-15-35(33)50(48-40)38-12-4-5-21-53-38)39(34(25-41(43,44)45)28-8-2-1-3-9-28)30-14-16-37(46-26-30)54-32-10-6-19-49(27-32)20-7-11-36(51)47-31-17-22-52-23-18-31/h1-3,7-9,11,13-16,24,26,31-32,38H,4-6,10,12,17-23,25,27H2,(H,47,51)/b11-7+,39-34-/t32-,38?/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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 747.83 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155430040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).