2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid

C23H22FN3O5 — CID 54747349

IUPAC2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccccc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C23H22FN3O5/c1-13(2)20-21(30)19(22(31)25-11-18(28)29)23(32)27(26-20)12-16-9-8-15(10-17(16)24)14-6-4-3-5-7-14/h3-10,13,30H,11-12H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyQPJVOFPLYJJKLN-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.74
Rot. Bonds7

About 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid

2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54747349) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
PubChem CID54747349
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccccc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C23H22FN3O5/c1-13(2)20-21(30)19(22(31)25-11-18(28)29)23(32)27(26-20)12-16-9-8-15(10-17(16)24)14-6-4-3-5-7-14/h3-10,13,30H,11-12H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyQPJVOFPLYJJKLN-UHFFFAOYSA-N
XLogP2.74
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-Hydroxy-3-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113294
2-[[4-Hydroxy-2-methyl-6-oxo-1-[(4-phenylphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176787
2-[[5-Hydroxy-3-oxo-6-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739128
2-[[2-[(4-Fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
CID 54739129
2-[[6-(4-Fluorophenyl)-5-hydroxy-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739139
2-[[2-(2-Cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739147
2-[[6-(4-Fluorophenyl)-5-hydroxy-3-oxo-2-[(4-phenylphenyl)methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739157
2-[[2-[(3,5-Difluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
CID 54739169
N-{[2-{[2-Fluoro-4-(trifluoromethyl)phenyl]methyl}-5-hydroxy-6-(1-methylethyl)-3-oxo-2,3-dihydro-4-pyridazinyl]carbonyl}glycine
CID 54739180
2-[[2-[(4-Chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
CID 54739196
N-[(5-hydroxy-6-(1-methylethyl)-3-oxo-2-{[4'-(trifluoromethyl)-2-biphenylyl]methyl}-2,3-dihydro-4-pyridazinyl)carbonyl]glycine
CID 54739200
2-[[2-[(2,4-Difluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
CID 54739203

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (CID 54747349) is 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccc(-c3ccccc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is QPJVOFPLYJJKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-13(2)20-21(30)19(22(31)25-11-18(28)29)23(32)27(26-20)12-16-9-8-15(10-17(16)24)14-6-4-3-5-7-14/h3-10,13,30H,11-12H2,1-2H3,(H,25,31)(H,28,29).
What are the key properties of 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 439.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-fluoro-4-phenylphenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).