1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

C17H14F3N3O2 — CID 135668554

IUPAC1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H14F3N3O2/c1-3-23-15(24)11(8-21)10(2)12(16(23)25)9-22-14-7-5-4-6-13(14)17(18,19)20/h4-7,9,25H,3H2,1-2H3/b22-9+
InChIKeyUZOITGVAOXXNTC-LSFURLLWSA-N
MW349.31 g/mol
LogP3.52
Rot. Bonds3

About 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135668554) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135668554
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C17H14F3N3O2/c1-3-23-15(24)11(8-21)10(2)12(16(23)25)9-22-14-7-5-4-6-13(14)17(18,19)20/h4-7,9,25H,3H2,1-2H3/b22-9+
InChIKeyUZOITGVAOXXNTC-LSFURLLWSA-N
XLogP3.52
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135668554) is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is CCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is UZOITGVAOXXNTC-LSFURLLWSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-3-23-15(24)11(8-21)10(2)12(16(23)25)9-22-14-7-5-4-6-13(14)17(18,19)20/h4-7,9,25H,3H2,1-2H3/b22-9+.
What are the key properties of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 349.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135668554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).