5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid

C18H18FN3O6 — CID 16839570

IUPAC5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)CCCC(=O)O
InChIInChI=1S/C18H18FN3O6/c1-2-28-18(27)17-13(20-14(23)4-3-5-16(25)26)10-15(24)22(21-17)12-8-6-11(19)7-9-12/h6-10H,2-5H2,1H3,(H,20,23)(H,25,26)
InChIKeyAAWAZGBWGFBKJB-UHFFFAOYSA-N
MW391.36 g/mol
LogP1.74
Rot. Bonds8

About 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid

5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid (PubChem CID 16839570) has the molecular formula C18H18FN3O6 and a molecular weight of 391.36 g/mol. Its IUPAC name is 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
PubChem CID16839570
Molecular FormulaC18H18FN3O6
Molecular Weight391.36 g/mol
Exact Mass391.12
IUPAC Name5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)CCCC(=O)O
InChIInChI=1S/C18H18FN3O6/c1-2-28-18(27)17-13(20-14(23)4-3-5-16(25)26)10-15(24)22(21-17)12-8-6-11(19)7-9-12/h6-10H,2-5H2,1H3,(H,20,23)(H,25,26)
InChIKeyAAWAZGBWGFBKJB-UHFFFAOYSA-N
XLogP1.74
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839584
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
CID 18571473
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839474
ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839406
ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579881
ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839626
ethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839313
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid (CID 16839570) is 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid?
The InChIKey is AAWAZGBWGFBKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O6/c1-2-28-18(27)17-13(20-14(23)4-3-5-16(25)26)10-15(24)22(21-17)12-8-6-11(19)7-9-12/h6-10H,2-5H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid?
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 391.36 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 16839570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).