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

C16H13FN2O3 — CID 127048147

IUPACethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3/c1-3-22-16(21)13-9(2)19-15(20)12(8-18)14(13)10-4-6-11(17)7-5-10/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyGVYFBPYWAHOXKX-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.54
Rot. Bonds3

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

ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 127048147) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID127048147
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Nameethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3/c1-3-22-16(21)13-9(2)19-15(20)12(8-18)14(13)10-4-6-11(17)7-5-10/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyGVYFBPYWAHOXKX-UHFFFAOYSA-N
XLogP2.54
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 127048147) is ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is GVYFBPYWAHOXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-3-22-16(21)13-9(2)19-15(20)12(8-18)14(13)10-4-6-11(17)7-5-10/h4-7H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 300.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 127048147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).