3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C18H20FN3O6 — CID 85417674

IUPAC3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCC1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc(C(C)=O)ccn2)=NO1
InChIInChI=1S/C18H20FN3O6/c1-3-18(17(27)21-13(7-16(25)26)15(24)9-19)8-14(22-28-18)12-6-11(10(2)23)4-5-20-12/h4-6,13H,3,7-9H2,1-2H3,(H,21,27)(H,25,26)
InChIKeyYREQMKALEQSVOM-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.06
Rot. Bonds9

About 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 85417674) has the molecular formula C18H20FN3O6 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID85417674
Molecular FormulaC18H20FN3O6
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCC1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc(C(C)=O)ccn2)=NO1
InChIInChI=1S/C18H20FN3O6/c1-3-18(17(27)21-13(7-16(25)26)15(24)9-19)8-14(22-28-18)12-6-11(10(2)23)4-5-20-12/h4-6,13H,3,7-9H2,1-2H3,(H,21,27)(H,25,26)
InChIKeyYREQMKALEQSVOM-UHFFFAOYSA-N
XLogP1.06
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 85417674) is 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is CCC1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2cc(C(C)=O)ccn2)=NO1.
What is the InChIKey of 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is YREQMKALEQSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O6/c1-3-18(17(27)21-13(7-16(25)26)15(24)9-19)8-14(22-28-18)12-6-11(10(2)23)4-5-20-12/h4-6,13H,3,7-9H2,1-2H3,(H,21,27)(H,25,26).
What are the key properties of 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 393.37 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-acetyl-2-pyridinyl)-5-ethyl-4H-1,2-oxazole-5-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 85417674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).