ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate

C19H13FN4O2 — CID 102368164

IUPACethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=C(C#N)C#N)C(C#N)=C1c1ccc(F)cc1
InChIInChI=1S/C19H13FN4O2/c1-3-26-19(25)16-11(2)24-18(13(8-21)9-22)15(10-23)17(16)12-4-6-14(20)7-5-12/h4-7,24H,3H2,1-2H3
InChIKeySYAPGTSOMRIUEZ-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.84
Rot. Bonds3

About ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate

ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate (PubChem CID 102368164) has the molecular formula C19H13FN4O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate
PubChem CID102368164
Molecular FormulaC19H13FN4O2
Molecular Weight348.34 g/mol
Exact Mass348.10
IUPAC Nameethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=C(C#N)C#N)C(C#N)=C1c1ccc(F)cc1
InChIInChI=1S/C19H13FN4O2/c1-3-26-19(25)16-11(2)24-18(13(8-21)9-22)15(10-23)17(16)12-4-6-14(20)7-5-12/h4-7,24H,3H2,1-2H3
InChIKeySYAPGTSOMRIUEZ-UHFFFAOYSA-N
XLogP2.84
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate 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 ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate (CID 102368164) is ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(=C(C#N)C#N)C(C#N)=C1c1ccc(F)cc1.
What is the InChIKey of ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate?
The InChIKey is SYAPGTSOMRIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O2/c1-3-26-19(25)16-11(2)24-18(13(8-21)9-22)15(10-23)17(16)12-4-6-14(20)7-5-12/h4-7,24H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate has a molecular weight of 348.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(dicyanomethylidene)-4-(4-fluorophenyl)-2-methyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 102368164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).