4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid

C18H19FN4O3 — CID 132972012

IUPAC4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(CN1CCN(c2ccnc(C(=O)O)c2)CC1)Nc1ccccc1F
InChIInChI=1S/C18H19FN4O3/c19-14-3-1-2-4-15(14)21-17(24)12-22-7-9-23(10-8-22)13-5-6-20-16(11-13)18(25)26/h1-6,11H,7-10,12H2,(H,21,24)(H,25,26)
InChIKeyIVXNHHGXRDIOAL-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.68
Rot. Bonds5

About 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid

4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 132972012) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID132972012
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(CN1CCN(c2ccnc(C(=O)O)c2)CC1)Nc1ccccc1F
InChIInChI=1S/C18H19FN4O3/c19-14-3-1-2-4-15(14)21-17(24)12-22-7-9-23(10-8-22)13-5-6-20-16(11-13)18(25)26/h1-6,11H,7-10,12H2,(H,21,24)(H,25,26)
InChIKeyIVXNHHGXRDIOAL-UHFFFAOYSA-N
XLogP1.68
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 132972012) is 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid is O=C(CN1CCN(c2ccnc(C(=O)O)c2)CC1)Nc1ccccc1F.
What is the InChIKey of 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is IVXNHHGXRDIOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c19-14-3-1-2-4-15(14)21-17(24)12-22-7-9-23(10-8-22)13-5-6-20-16(11-13)18(25)26/h1-6,11H,7-10,12H2,(H,21,24)(H,25,26).
What are the key properties of 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 132972012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).