1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid

C19H20FN3O5 — CID 51053300

IUPAC1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(C(=O)O)CC3)n2)c(F)c1
InChIInChI=1S/C19H20FN3O5/c1-28-13-2-3-14(15(20)10-13)16-4-5-17(24)23(21-16)11-18(25)22-8-6-12(7-9-22)19(26)27/h2-5,10,12H,6-9,11H2,1H3,(H,26,27)
InChIKeyLIJUZKDCHLKGNW-UHFFFAOYSA-N
MW389.38 g/mol
LogP1.38
Rot. Bonds5

About 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid

1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 51053300) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid
PubChem CID51053300
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(C(=O)O)CC3)n2)c(F)c1
InChIInChI=1S/C19H20FN3O5/c1-28-13-2-3-14(15(20)10-13)16-4-5-17(24)23(21-16)11-18(25)22-8-6-12(7-9-22)19(26)27/h2-5,10,12H,6-9,11H2,1H3,(H,26,27)
InChIKeyLIJUZKDCHLKGNW-UHFFFAOYSA-N
XLogP1.38
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-fluoro-4-methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 51043193
1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 51054227
6-(2,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7666598
6-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7671838
6-(2,4-dimethoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 16811039
2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid
CID 53371341
methyl 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoate
CID 91821632
methyl (2S)-2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoate
CID 91639933
2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
CID 52901384
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043150
6-(2,5-dimethoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7671840
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 51049159

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid (CID 51053300) is 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid is COc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(C(=O)O)CC3)n2)c(F)c1.
What is the InChIKey of 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is LIJUZKDCHLKGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5/c1-28-13-2-3-14(15(20)10-13)16-4-5-17(24)23(21-16)11-18(25)22-8-6-12(7-9-22)19(26)27/h2-5,10,12H,6-9,11H2,1H3,(H,26,27).
What are the key properties of 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid?
1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 389.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 51053300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).