methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate

C13H14FN3O3 — CID 57181294

IUPACmethyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C2=NC(C)(C(C)F)C(=O)N2)c1
InChIInChI=1S/C13H14FN3O3/c1-7(14)13(2)12(19)16-10(17-13)9-6-8(4-5-15-9)11(18)20-3/h4-7H,1-3H3,(H,16,17,19)
InChIKeyRTEXKWKKMWDXLL-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.86
Rot. Bonds3

About methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate

methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate (PubChem CID 57181294) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate
PubChem CID57181294
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C2=NC(C)(C(C)F)C(=O)N2)c1
InChIInChI=1S/C13H14FN3O3/c1-7(14)13(2)12(19)16-10(17-13)9-6-8(4-5-15-9)11(18)20-3/h4-7H,1-3H3,(H,16,17,19)
InChIKeyRTEXKWKKMWDXLL-UHFFFAOYSA-N
XLogP0.86
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-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 methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate (CID 57181294) is methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(C2=NC(C)(C(C)F)C(=O)N2)c1.
What is the InChIKey of methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
The InChIKey is RTEXKWKKMWDXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-7(14)13(2)12(19)16-10(17-13)9-6-8(4-5-15-9)11(18)20-3/h4-7H,1-3H3,(H,16,17,19).
What are the key properties of methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate is sourced from PubChem (CID 57181294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).