5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid

C28H28Cl2FN5O3S — CID 87615869

About 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid

5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid (PubChem CID 87615869) has the molecular formula C28H28Cl2FN5O3S and a molecular weight of 604.54 g/mol. Its IUPAC name is 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid.

Molecular Properties

• Compound Name: 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid
• PubChem CID: 87615869
• Molecular Formula: C28H28Cl2FN5O3S
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.13
• IUPAC Name: 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)nc2n1CC(C)(C)C
• InChI: InChI=1S/C27H24Cl2FN5.CH4O3S/c1-15-31-21-13-12-20(32-26(21)35(15)14-27(2,3)4)24-23(16-8-10-17(30)11-9-16)33-25(34-24)22-18(28)6-5-7-19(22)29;1-5(2,3)4/h5-13H,14H2,1-4H3,(H,33,34);1H3,(H,2,3,4)
• InChIKey: YEUNIJHTZGBLFY-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid?

The IUPAC name of 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid (CID 87615869) is 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid.

What is the SMILES notation for 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid?

The canonical SMILES for 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid is CS(=O)(=O)O.Cc1nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)nc2n1CC(C)(C)C.

What is the InChIKey of 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid?

The InChIKey is YEUNIJHTZGBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5.CH4O3S/c1-15-31-21-13-12-20(32-26(21)35(15)14-27(2,3)4)24-23(16-8-10-17(30)11-9-16)33-25(34-24)22-18(28)6-5-7-19(22)29;1-5(2,3)4/h5-13H,14H2,1-4H3,(H,33,34);1H3,(H,2,3,4).

What are the key properties of 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid?

5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid has a molecular weight of 604.54 g/mol, XLogP of 7.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methylimidazo[4,5-b]pyridine;methanesulfonic acid is sourced from PubChem (CID 87615869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).