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

C16H16FN3O5 — CID 53371341

IUPAC2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC(C)C(=O)O)n2)c(F)c1
InChIInChI=1S/C16H16FN3O5/c1-9(16(23)24)18-14(21)8-20-15(22)6-5-13(19-20)11-4-3-10(25-2)7-12(11)17/h3-7,9H,8H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyVFTBXKJWNBGUET-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.65
Rot. Bonds6

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

2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid (PubChem CID 53371341) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid
PubChem CID53371341
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC(C)C(=O)O)n2)c(F)c1
InChIInChI=1S/C16H16FN3O5/c1-9(16(23)24)18-14(21)8-20-15(22)6-5-13(19-20)11-4-3-10(25-2)7-12(11)17/h3-7,9H,8H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyVFTBXKJWNBGUET-UHFFFAOYSA-N
XLogP0.65
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoate
CID 91639933
methyl 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoate
CID 91821632
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043150
2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054929
2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 51049147
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 51049159
1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 51053300
6-(2-fluoro-4-methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 51043193
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 52901080
N-(2,4-dimethoxyphenyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 51048517
2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 3224521
(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394872

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid (CID 53371341) is 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid is COc1ccc(-c2ccc(=O)n(CC(=O)NC(C)C(=O)O)n2)c(F)c1.
What is the InChIKey of 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is VFTBXKJWNBGUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-9(16(23)24)18-14(21)8-20-15(22)6-5-13(19-20)11-4-3-10(25-2)7-12(11)17/h3-7,9H,8H2,1-2H3,(H,18,21)(H,23,24).
What are the key properties of 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid?
2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 349.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 53371341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).