4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile

C16H18F2N2O3 — CID 144787175

IUPAC4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile
SMILESCO/C(=C(\C)C(C)=O)C(O)Cc1cc(C(C)(F)F)c(C#N)cn1
InChIInChI=1S/C16H18F2N2O3/c1-9(10(2)21)15(23-4)14(22)6-12-5-13(16(3,17)18)11(7-19)8-20-12/h5,8,14,22H,6H2,1-4H3/b15-9+
InChIKeyOLWOCXUVQLKOTK-OQLLNIDSSA-N
MW324.33 g/mol
LogP2.48
Rot. Bonds6

About 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile

4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile (PubChem CID 144787175) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile
PubChem CID144787175
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile
SMILESCO/C(=C(\C)C(C)=O)C(O)Cc1cc(C(C)(F)F)c(C#N)cn1
InChIInChI=1S/C16H18F2N2O3/c1-9(10(2)21)15(23-4)14(22)6-12-5-13(16(3,17)18)11(7-19)8-20-12/h5,8,14,22H,6H2,1-4H3/b15-9+
InChIKeyOLWOCXUVQLKOTK-OQLLNIDSSA-N
XLogP2.48
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]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 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile (CID 144787175) is 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile is CO/C(=C(\C)C(C)=O)C(O)Cc1cc(C(C)(F)F)c(C#N)cn1.
What is the InChIKey of 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile?
The InChIKey is OLWOCXUVQLKOTK-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-9(10(2)21)15(23-4)14(22)6-12-5-13(16(3,17)18)11(7-19)8-20-12/h5,8,14,22H,6H2,1-4H3/b15-9+.
What are the key properties of 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile?
4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile has a molecular weight of 324.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-6-[(E)-2-hydroxy-3-methoxy-4-methyl-5-oxohex-3-enyl]pyridine-3-carbonitrile is sourced from PubChem (CID 144787175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).