[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C23H22FN5O3 — CID 55504487

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C23H22FN5O3/c24-18-7-1-2-8-19(18)27-22-17(6-5-11-26-22)23(31)32-16-21(30)29-14-12-28(13-15-29)20-9-3-4-10-25-20/h1-11H,12-16H2,(H,26,27)
InChIKeyVEGRTQSEBLOBRQ-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.86
Rot. Bonds6

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 55504487) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID55504487
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C23H22FN5O3/c24-18-7-1-2-8-19(18)27-22-17(6-5-11-26-22)23(31)32-16-21(30)29-14-12-28(13-15-29)20-9-3-4-10-25-20/h1-11H,12-16H2,(H,26,27)
InChIKeyVEGRTQSEBLOBRQ-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 55504487) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1cccnc1Nc1ccccc1F.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is VEGRTQSEBLOBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c24-18-7-1-2-8-19(18)27-22-17(6-5-11-26-22)23(31)32-16-21(30)29-14-12-28(13-15-29)20-9-3-4-10-25-20/h1-11H,12-16H2,(H,26,27).
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 55504487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).