(E)-1-pyrrolidin-1-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

C40H43F4N5O3 — CID 155430042

IUPAC(E)-1-pyrrolidin-1-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)N1CCCC1
InChIInChI=1S/C40H43F4N5O3/c41-39-32-24-29(15-17-34(32)49(46-39)37-14-4-7-23-51-37)38(33(25-40(42,43)44)28-10-2-1-3-11-28)30-16-18-35(45-26-30)52-31-12-8-19-47(27-31)20-9-13-36(50)48-21-5-6-22-48/h1-3,9-11,13,15-18,24,26,31,37H,4-8,12,14,19-23,25,27H2/b13-9+,38-33-/t31-,37?/m1/s1
InChIKeyLXWOVEIINMCDOJ-KLJUSBGSSA-N
MW717.81 g/mol
LogP8.20
Rot. Bonds10

About (E)-1-pyrrolidin-1-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-pyrrolidin-1-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 155430042) has the molecular formula C40H43F4N5O3 and a molecular weight of 717.81 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-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-pyrrolidin-1-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 CID155430042
Molecular FormulaC40H43F4N5O3
Molecular Weight717.81 g/mol
Exact Mass717.33
IUPAC Name(E)-1-pyrrolidin-1-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)N1CCCC1
InChIInChI=1S/C40H43F4N5O3/c41-39-32-24-29(15-17-34(32)49(46-39)37-14-4-7-23-51-37)38(33(25-40(42,43)44)28-10-2-1-3-11-28)30-16-18-35(45-26-30)52-31-12-8-19-47(27-31)20-9-13-36(50)48-21-5-6-22-48/h1-3,9-11,13,15-18,24,26,31,37H,4-8,12,14,19-23,25,27H2/b13-9+,38-33-/t31-,37?/m1/s1
InChIKeyLXWOVEIINMCDOJ-KLJUSBGSSA-N
XLogP8.20
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.81
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1-pyrrolidin-1-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-pyrrolidin-1-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 155430042) is (E)-1-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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)N1CCCC1.
What is the InChIKey of (E)-1-pyrrolidin-1-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 LXWOVEIINMCDOJ-KLJUSBGSSA-N. The full InChI is InChI=1S/C40H43F4N5O3/c41-39-32-24-29(15-17-34(32)49(46-39)37-14-4-7-23-51-37)38(33(25-40(42,43)44)28-10-2-1-3-11-28)30-16-18-35(45-26-30)52-31-12-8-19-47(27-31)20-9-13-36(50)48-21-5-6-22-48/h1-3,9-11,13,15-18,24,26,31,37H,4-8,12,14,19-23,25,27H2/b13-9+,38-33-/t31-,37?/m1/s1.
What are the key properties of (E)-1-pyrrolidin-1-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-pyrrolidin-1-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 717.81 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-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 155430042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).