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

C17H15FN2O3 — CID 58992716

IUPACmethyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)[nH]c(=O)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-9(2)15-14(17(22)23-3)13(12(8-19)16(21)20-15)10-4-6-11(18)7-5-10/h4-7,9H,1-3H3,(H,20,21)
InChIKeyNRBYLZMGLOESLH-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.96
Rot. Bonds3

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

methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 58992716) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID58992716
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Namemethyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)[nH]c(=O)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-9(2)15-14(17(22)23-3)13(12(8-19)16(21)20-15)10-4-6-11(18)7-5-10/h4-7,9H,1-3H3,(H,20,21)
InChIKeyNRBYLZMGLOESLH-UHFFFAOYSA-N
XLogP2.96
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (CID 58992716) is methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is COC(=O)c1c(C(C)C)[nH]c(=O)c(C#N)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is NRBYLZMGLOESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-9(2)15-14(17(22)23-3)13(12(8-19)16(21)20-15)10-4-6-11(18)7-5-10/h4-7,9H,1-3H3,(H,20,21).
What are the key properties of methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(4-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 58992716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).