5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C22H18FN3O2 — CID 979339

IUPAC5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)cc2)c(O)n(CCc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C22H18FN3O2/c1-15-19(13-24)21(27)26(12-11-16-5-3-2-4-6-16)22(28)20(15)14-25-18-9-7-17(23)8-10-18/h2-10,14,28H,11-12H2,1H3/b25-14+
InChIKeyRESCGDLUPUUBSZ-AFUMVMLFSA-N
MW375.40 g/mol
LogP3.87
Rot. Bonds5

About 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 979339) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID979339
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc(F)cc2)c(O)n(CCc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C22H18FN3O2/c1-15-19(13-24)21(27)26(12-11-16-5-3-2-4-6-16)22(28)20(15)14-25-18-9-7-17(23)8-10-18/h2-10,14,28H,11-12H2,1H3/b25-14+
InChIKeyRESCGDLUPUUBSZ-AFUMVMLFSA-N
XLogP3.87
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 979339) is 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is Cc1c(/C=N/c2ccc(F)cc2)c(O)n(CCc2ccccc2)c(=O)c1C#N.
What is the InChIKey of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is RESCGDLUPUUBSZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-15-19(13-24)21(27)26(12-11-16-5-3-2-4-6-16)22(28)20(15)14-25-18-9-7-17(23)8-10-18/h2-10,14,28H,11-12H2,1H3/b25-14+.
What are the key properties of 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 375.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 979339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).