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

C23H22FN3O5 — CID 54739227

IUPAC2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccc(F)cc3)cc2)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)12-14-3-5-15(6-4-14)16-7-9-17(24)10-8-16/h3-10,13,30H,11-12H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyWEYGUQCGUQEXPD-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.74
Rot. Bonds7

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

2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739227) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739227
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccc(F)cc3)cc2)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)12-14-3-5-15(6-4-14)16-7-9-17(24)10-8-16/h3-10,13,30H,11-12H2,1-2H3,(H,25,31)(H,28,29)
InChIKeyWEYGUQCGUQEXPD-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (CID 54739227) is 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccc(-c3ccc(F)cc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is WEYGUQCGUQEXPD-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)12-14-3-5-15(6-4-14)16-7-9-17(24)10-8-16/h3-10,13,30H,11-12H2,1-2H3,(H,25,31)(H,28,29).
What are the key properties of 2-[[2-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[[4-(4-fluorophenyl)phenyl]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-[[4-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).