4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid

C24H22FN3O7 — CID 54739230

IUPAC4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H22FN3O7/c1-12(2)20-21(31)19(22(32)26-10-18(29)30)23(33)28(27-20)11-16-8-7-15(9-17(16)25)13-3-5-14(6-4-13)24(34)35/h3-9,12,31H,10-11H2,1-2H3,(H,26,32)(H,29,30)(H,34,35)
InChIKeyMABLLQQYHPWSQE-UHFFFAOYSA-N
MW483.45 g/mol
LogP2.44
Rot. Bonds8

About 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid

4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid (PubChem CID 54739230) has the molecular formula C24H22FN3O7 and a molecular weight of 483.45 g/mol. Its IUPAC name is 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid
PubChem CID54739230
Molecular FormulaC24H22FN3O7
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid
SMILESCC(C)c1nn(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H22FN3O7/c1-12(2)20-21(31)19(22(32)26-10-18(29)30)23(33)28(27-20)11-16-8-7-15(9-17(16)25)13-3-5-14(6-4-13)24(34)35/h3-9,12,31H,10-11H2,1-2H3,(H,26,32)(H,29,30)(H,34,35)
InChIKeyMABLLQQYHPWSQE-UHFFFAOYSA-N
XLogP2.44
TPSA158.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The IUPAC name of 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid (CID 54739230) is 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The canonical SMILES for 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid is CC(C)c1nn(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid?
The InChIKey is MABLLQQYHPWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O7/c1-12(2)20-21(31)19(22(32)26-10-18(29)30)23(33)28(27-20)11-16-8-7-15(9-17(16)25)13-3-5-14(6-4-13)24(34)35/h3-9,12,31H,10-11H2,1-2H3,(H,26,32)(H,29,30)(H,34,35).
What are the key properties of 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid?
4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 483.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-3-propan-2-ylpyridazin-1-yl]methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 54739230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).