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

C21H18FN3O5 — CID 53370931

IUPAC2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C21H18FN3O5/c1-30-17-11-14(22)7-8-15(17)16-9-10-19(27)25(24-16)12-18(26)23-20(21(28)29)13-5-3-2-4-6-13/h2-11,20H,12H2,1H3,(H,23,26)(H,28,29)
InChIKeyJEJZJPSKSGJMMO-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.00
Rot. Bonds7

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

2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 53370931) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID53370931
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Name2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
SMILESCOc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C21H18FN3O5/c1-30-17-11-14(22)7-8-15(17)16-9-10-19(27)25(24-16)12-18(26)23-20(21(28)29)13-5-3-2-4-6-13/h2-11,20H,12H2,1H3,(H,23,26)(H,28,29)
InChIKeyJEJZJPSKSGJMMO-UHFFFAOYSA-N
XLogP2.00
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 53369569
2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53369781
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
CID 51044081
4-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51054302
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3,4,5-trifluorophenyl)acetamide
CID 51054144
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054764
2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 51044819
2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]-2-phenylacetic acid
CID 53371090
N-(2,4-dichlorophenyl)-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51054773
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid (CID 53370931) is 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid is COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is JEJZJPSKSGJMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-30-17-11-14(22)7-8-15(17)16-9-10-19(27)25(24-16)12-18(26)23-20(21(28)29)13-5-3-2-4-6-13/h2-11,20H,12H2,1H3,(H,23,26)(H,28,29).
What are the key properties of 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid?
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 411.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 53370931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).