3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid

C16H17F2N3O4 — CID 119208049

IUPAC3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
SMILESCN1N=C(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)CCC1=O
InChIInChI=1S/C16H17F2N3O4/c1-20-14(22)5-4-13(19-20)16(25)21(7-6-15(23)24)9-10-2-3-11(17)12(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,23,24)
InChIKeyWQDKTHVGUQJDIF-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.38
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 119208049) has the molecular formula C16H17F2N3O4 and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
PubChem CID119208049
Molecular FormulaC16H17F2N3O4
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
SMILESCN1N=C(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)CCC1=O
InChIInChI=1S/C16H17F2N3O4/c1-20-14(22)5-4-13(19-20)16(25)21(7-6-15(23)24)9-10-2-3-11(17)12(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,23,24)
InChIKeyWQDKTHVGUQJDIF-UHFFFAOYSA-N
XLogP1.38
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid
CID 119207885
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119208028
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965
3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
N-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 24553318
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid (CID 119208049) is 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid is CN1N=C(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)CCC1=O.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
The InChIKey is WQDKTHVGUQJDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4/c1-20-14(22)5-4-13(19-20)16(25)21(7-6-15(23)24)9-10-2-3-11(17)12(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,23,24).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 353.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119208049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).