4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile

C28H25FN4O2 — CID 70227604

IUPAC4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile
SMILESCCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-c4ccnc(C#N)c4)c(OC)c3)CCCN21
InChIInChI=1S/C28H25FN4O2/c1-3-28(22-7-9-23(29)10-8-22)33-14-4-5-21(27(33)32-35-28)15-19-6-11-25(26(16-19)34-2)20-12-13-31-24(17-20)18-30/h6-13,15-17H,3-5,14H2,1-2H3/b21-15+
InChIKeyYVGRGCLFYSCJCY-RCCKNPSSSA-N
MW468.53 g/mol
LogP5.85
Rot. Bonds5

About 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile

4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile (PubChem CID 70227604) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile
PubChem CID70227604
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile
SMILESCCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-c4ccnc(C#N)c4)c(OC)c3)CCCN21
InChIInChI=1S/C28H25FN4O2/c1-3-28(22-7-9-23(29)10-8-22)33-14-4-5-21(27(33)32-35-28)15-19-6-11-25(26(16-19)34-2)20-12-13-31-24(17-20)18-30/h6-13,15-17H,3-5,14H2,1-2H3/b21-15+
InChIKeyYVGRGCLFYSCJCY-RCCKNPSSSA-N
XLogP5.85
TPSA70.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile (CID 70227604) is 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile is CCC1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-c4ccnc(C#N)c4)c(OC)c3)CCCN21.
What is the InChIKey of 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile?
The InChIKey is YVGRGCLFYSCJCY-RCCKNPSSSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-3-28(22-7-9-23(29)10-8-22)33-14-4-5-21(27(33)32-35-28)15-19-6-11-25(26(16-19)34-2)20-12-13-31-24(17-20)18-30/h6-13,15-17H,3-5,14H2,1-2H3/b21-15+.
What are the key properties of 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile?
4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile has a molecular weight of 468.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[3-ethyl-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-8-ylidene]methyl]-2-methoxyphenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 70227604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).