6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid

C19H21FN4O3 — CID 122047800

IUPAC6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(c2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C19H21FN4O3/c1-13(18(25)21-15-5-2-4-14(20)12-15)23-8-10-24(11-9-23)17-7-3-6-16(22-17)19(26)27/h2-7,12-13H,8-11H2,1H3,(H,21,25)(H,26,27)
InChIKeyVHHFWOWMANVEOB-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.07
Rot. Bonds5

About 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122047800) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122047800
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C(=O)Nc1cccc(F)c1)N1CCN(c2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C19H21FN4O3/c1-13(18(25)21-15-5-2-4-14(20)12-15)23-8-10-24(11-9-23)17-7-3-6-16(22-17)19(26)27/h2-7,12-13H,8-11H2,1H3,(H,21,25)(H,26,27)
InChIKeyVHHFWOWMANVEOB-UHFFFAOYSA-N
XLogP2.07
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122047800) is 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid is CC(C(=O)Nc1cccc(F)c1)N1CCN(c2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is VHHFWOWMANVEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-13(18(25)21-15-5-2-4-14(20)12-15)23-8-10-24(11-9-23)17-7-3-6-16(22-17)19(26)27/h2-7,12-13H,8-11H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122047800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).