(8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine

C26H23F2N3O — CID 70224158

IUPAC(8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
SMILESCCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-c4ccncc4)c(F)c3)CCCN21
InChIInChI=1S/C26H23F2N3O/c1-2-26(21-6-8-22(27)9-7-21)31-15-3-4-20(25(31)30-32-26)16-18-5-10-23(24(28)17-18)19-11-13-29-14-12-19/h5-14,16-17H,2-4,15H2,1H3/b20-16+
InChIKeyJKKMGGQOUBCKMS-CAPFRKAQSA-N
MW431.49 g/mol
LogP6.11
Rot. Bonds4

About (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine

(8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine (PubChem CID 70224158) has the molecular formula C26H23F2N3O and a molecular weight of 431.49 g/mol. Its IUPAC name is (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine.

Molecular Properties

Compound Name(8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
PubChem CID70224158
Molecular FormulaC26H23F2N3O
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
SMILESCCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-c4ccncc4)c(F)c3)CCCN21
InChIInChI=1S/C26H23F2N3O/c1-2-26(21-6-8-22(27)9-7-21)31-15-3-4-20(25(31)30-32-26)16-18-5-10-23(24(28)17-18)19-11-13-29-14-12-19/h5-14,16-17H,2-4,15H2,1H3/b20-16+
InChIKeyJKKMGGQOUBCKMS-CAPFRKAQSA-N
XLogP6.11
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
The IUPAC name of (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine (CID 70224158) is (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine.
What is the SMILES notation for (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
The canonical SMILES for (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine is CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-c4ccncc4)c(F)c3)CCCN21.
What is the InChIKey of (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
The InChIKey is JKKMGGQOUBCKMS-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H23F2N3O/c1-2-26(21-6-8-22(27)9-7-21)31-15-3-4-20(25(31)30-32-26)16-18-5-10-23(24(28)17-18)19-11-13-29-14-12-19/h5-14,16-17H,2-4,15H2,1H3/b20-16+.
What are the key properties of (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine?
(8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine has a molecular weight of 431.49 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-3-ethyl-3-(4-fluorophenyl)-8-[(3-fluoro-4-pyridin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine is sourced from PubChem (CID 70224158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).