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

C16H20FN3O3 — CID 57271537

IUPACethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C2=NC(C)(C(C)F)C(=O)N2)ncc1CC
InChIInChI=1S/C16H20FN3O3/c1-5-10-8-18-12(7-11(10)14(21)23-6-2)13-19-15(22)16(4,20-13)9(3)17/h7-9H,5-6H2,1-4H3,(H,19,20,22)
InChIKeyKUYHSCHKOXNHTE-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.81
Rot. Bonds5

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

ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate (PubChem CID 57271537) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate
PubChem CID57271537
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Nameethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C2=NC(C)(C(C)F)C(=O)N2)ncc1CC
InChIInChI=1S/C16H20FN3O3/c1-5-10-8-18-12(7-11(10)14(21)23-6-2)13-19-15(22)16(4,20-13)9(3)17/h7-9H,5-6H2,1-4H3,(H,19,20,22)
InChIKeyKUYHSCHKOXNHTE-UHFFFAOYSA-N
XLogP1.81
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate (CID 57271537) is ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate is CCOC(=O)c1cc(C2=NC(C)(C(C)F)C(=O)N2)ncc1CC.
What is the InChIKey of ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
The InChIKey is KUYHSCHKOXNHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-5-10-8-18-12(7-11(10)14(21)23-6-2)13-19-15(22)16(4,20-13)9(3)17/h7-9H,5-6H2,1-4H3,(H,19,20,22).
What are the key properties of ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate?
ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[4-(1-fluoroethyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyridine-4-carboxylate is sourced from PubChem (CID 57271537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).