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

C17H18FN3O5 — CID 51054302

IUPAC4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NCCCC(=O)O)n1
InChIInChI=1S/C17H18FN3O5/c1-26-14-9-11(18)4-5-12(14)13-6-7-16(23)21(20-13)10-15(22)19-8-2-3-17(24)25/h4-7,9H,2-3,8,10H2,1H3,(H,19,22)(H,24,25)
InChIKeyLMLGEHSMMQPIRU-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.04
Rot. Bonds8

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

4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid (PubChem CID 51054302) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
PubChem CID51054302
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NCCCC(=O)O)n1
InChIInChI=1S/C17H18FN3O5/c1-26-14-9-11(18)4-5-12(14)13-6-7-16(23)21(20-13)10-15(22)19-8-2-3-17(24)25/h4-7,9H,2-3,8,10H2,1H3,(H,19,22)(H,24,25)
InChIKeyLMLGEHSMMQPIRU-UHFFFAOYSA-N
XLogP1.04
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 51044819
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51044081
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3,4,5-trifluorophenyl)acetamide
CID 51054144
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53370931
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 53369569
4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51053004
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054764
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 99731738
N-(2,4-dichlorophenyl)-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51054773
2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 7666583
2-[2-(azepan-1-yl)-2-oxoethyl]-6-(4-fluoro-2-methoxyphenyl)pyridazin-3-one
CID 52901384
6-(4-fluoro-2-methoxyphenyl)-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one
CID 51049092

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid (CID 51054302) is 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid is COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NCCCC(=O)O)n1.
What is the InChIKey of 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid?
The InChIKey is LMLGEHSMMQPIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-26-14-9-11(18)4-5-12(14)13-6-7-16(23)21(20-13)10-15(22)19-8-2-3-17(24)25/h4-7,9H,2-3,8,10H2,1H3,(H,19,22)(H,24,25).
What are the key properties of 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid?
4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid has a molecular weight of 363.35 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 51054302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).