6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid

C18H19FN4O3 — CID 122047595

IUPAC6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(CN1CCN(c2cccc(C(=O)O)n2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O3/c19-13-4-6-14(7-5-13)20-17(24)12-22-8-10-23(11-9-22)16-3-1-2-15(21-16)18(25)26/h1-7H,8-12H2,(H,20,24)(H,25,26)
InChIKeyHHNYBTFMYSSRDG-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.68
Rot. Bonds5

About 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122047595) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122047595
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(CN1CCN(c2cccc(C(=O)O)n2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O3/c19-13-4-6-14(7-5-13)20-17(24)12-22-8-10-23(11-9-22)16-3-1-2-15(21-16)18(25)26/h1-7H,8-12H2,(H,20,24)(H,25,26)
InChIKeyHHNYBTFMYSSRDG-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 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122047595) is 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid is O=C(CN1CCN(c2cccc(C(=O)O)n2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is HHNYBTFMYSSRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c19-13-4-6-14(7-5-13)20-17(24)12-22-8-10-23(11-9-22)16-3-1-2-15(21-16)18(25)26/h1-7H,8-12H2,(H,20,24)(H,25,26).
What are the key properties of 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[2-(4-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 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122047595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).