2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

C24H22Br2N4O2 — CID 88528280

IUPAC2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCC(C)(C)Cc1nc2c(Br)nnc(Br)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22Br2N4O2/c1-24(2,3)12-18-27-19-20(22(26)29-28-21(19)25)30(18)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)23(31)32/h4-11H,12-13H2,1-3H3,(H,31,32)
InChIKeyMDTKFEJPAZIWRK-UHFFFAOYSA-N
MW558.27 g/mol
LogP6.35
Rot. Bonds5

About 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 88528280) has the molecular formula C24H22Br2N4O2 and a molecular weight of 558.27 g/mol. Its IUPAC name is 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
PubChem CID88528280
Molecular FormulaC24H22Br2N4O2
Molecular Weight558.27 g/mol
Exact Mass556.01
IUPAC Name2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCC(C)(C)Cc1nc2c(Br)nnc(Br)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22Br2N4O2/c1-24(2,3)12-18-27-19-20(22(26)29-28-21(19)25)30(18)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)23(31)32/h4-11H,12-13H2,1-3H3,(H,31,32)
InChIKeyMDTKFEJPAZIWRK-UHFFFAOYSA-N
XLogP6.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.27
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 67947507
2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 57151988
2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 88528300
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54464342
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 154422376
2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069285
2-[4-[(2,4-dimethyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54144141
7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid
CID 67626401
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (CID 88528280) is 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is CC(C)(C)Cc1nc2c(Br)nnc(Br)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is MDTKFEJPAZIWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N4O2/c1-24(2,3)12-18-27-19-20(22(26)29-28-21(19)25)30(18)13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)23(31)32/h4-11H,12-13H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 558.27 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 88528280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).