(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C26H32FNO4 — CID 11561346

IUPAC(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILES[2H]C([2H])([2H])OCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H32FNO4/c1-15(2)25-21(11-10-20-12-19(29)13-23(30)32-20)24(17-6-8-18(27)9-7-17)22(14-31-5)26(28-25)16(3)4/h6-11,15-16,19-20,29H,12-14H2,1-5H3/b11-10+/t19-,20-/m1/s1/i5D3
InChIKeyMCBZSKZRUIWKPM-AMJYFCPKSA-N
MW444.56 g/mol
LogP5.36
Rot. Bonds8

About (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 11561346) has the molecular formula C26H32FNO4 and a molecular weight of 444.56 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID11561346
Molecular FormulaC26H32FNO4
Molecular Weight444.56 g/mol
Exact Mass444.25
IUPAC Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILES[2H]C([2H])([2H])OCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H32FNO4/c1-15(2)25-21(11-10-20-12-19(29)13-23(30)32-20)24(17-6-8-18(27)9-7-17)22(14-31-5)26(28-25)16(3)4/h6-11,15-16,19-20,29H,12-14H2,1-5H3/b11-10+/t19-,20-/m1/s1/i5D3
InChIKeyMCBZSKZRUIWKPM-AMJYFCPKSA-N
XLogP5.36
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 11561346) is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is [2H]C([2H])([2H])OCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1-c1ccc(F)cc1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is MCBZSKZRUIWKPM-AMJYFCPKSA-N. The full InChI is InChI=1S/C26H32FNO4/c1-15(2)25-21(11-10-20-12-19(29)13-23(30)32-20)24(17-6-8-18(27)9-7-17)22(14-31-5)26(28-25)16(3)4/h6-11,15-16,19-20,29H,12-14H2,1-5H3/b11-10+/t19-,20-/m1/s1/i5D3.
What are the key properties of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 444.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 11561346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).