2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid

C17H16FN3O3 — CID 50957193

IUPAC2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCNC(=O)C1c1cccc(F)c1
InChIInChI=1S/C17H16FN3O3/c18-12-4-1-3-11(9-12)15-16(22)20-7-8-21(15)10-14-13(17(23)24)5-2-6-19-14/h1-6,9,15H,7-8,10H2,(H,20,22)(H,23,24)
InChIKeyXCGUPDYQTMVPQD-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.59
Rot. Bonds4

About 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid

2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 50957193) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID50957193
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCNC(=O)C1c1cccc(F)c1
InChIInChI=1S/C17H16FN3O3/c18-12-4-1-3-11(9-12)15-16(22)20-7-8-21(15)10-14-13(17(23)24)5-2-6-19-14/h1-6,9,15H,7-8,10H2,(H,20,22)(H,23,24)
InChIKeyXCGUPDYQTMVPQD-UHFFFAOYSA-N
XLogP1.59
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62286
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
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CID 11566404
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-(4-Phenylbutanoylamino)pyridine-4-carboxylic acid
CID 64394751
3-[(4-Fluorobenzyl)amino]pyridine-4-carboxylic acid
CID 81750967
2-(((2-((2-(Dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid
CID 86346639
4-(Pyridine-2-amido)benzoic acid
CID 16770258
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Kdoam-1
CID 126961671
3-{[(4-Fluorobenzyl)amino]carbonyl}pyridine-2-carboxylic acid
CID 20866734

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid (CID 50957193) is 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CN1CCNC(=O)C1c1cccc(F)c1.
What is the InChIKey of 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is XCGUPDYQTMVPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c18-12-4-1-3-11(9-12)15-16(22)20-7-8-21(15)10-14-13(17(23)24)5-2-6-19-14/h1-6,9,15H,7-8,10H2,(H,20,22)(H,23,24).
What are the key properties of 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 329.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50957193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).