[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C17H16FN3O3 — CID 2544910

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C17H16FN3O3/c1-2-9-19-15(22)11-24-17(23)12-6-5-10-20-16(12)21-14-8-4-3-7-13(14)18/h2-8,10H,1,9,11H2,(H,19,22)(H,20,21)
InChIKeyXDTYSFCGJCFPAJ-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.42
Rot. Bonds7

About [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 2544910) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID2544910
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C17H16FN3O3/c1-2-9-19-15(22)11-24-17(23)12-6-5-10-20-16(12)21-14-8-4-3-7-13(14)18/h2-8,10H,1,9,11H2,(H,19,22)(H,20,21)
InChIKeyXDTYSFCGJCFPAJ-UHFFFAOYSA-N
XLogP2.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 2544910) is [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is C=CCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is XDTYSFCGJCFPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-2-9-19-15(22)11-24-17(23)12-6-5-10-20-16(12)21-14-8-4-3-7-13(14)18/h2-8,10H,1,9,11H2,(H,19,22)(H,20,21).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 2544910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).