[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate

C28H28Cl2FN5O3S — CID 87615875

About [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate

[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate (PubChem CID 87615875) 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-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate.

Molecular Properties

• Compound Name: [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate
• PubChem CID: 87615875
• 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-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate
• SMILES: CC1N(CC(C)(C)C)c2nc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)ccc2N1OS(C)(=O)=O
• InChI: InChI=1S/C28H28Cl2FN5O3S/c1-16-35(15-28(2,3)4)27-22(36(16)39-40(5,37)38)14-13-21(32-27)25-24(17-9-11-18(31)12-10-17)33-26(34-25)23-19(29)7-6-8-20(23)30/h6-14,16H,15H2,1-5H3,(H,33,34)
• InChIKey: QDKSUBRSKGZTAA-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate?

The IUPAC name of [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate (CID 87615875) is [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate.

What is the SMILES notation for [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate?

The canonical SMILES for [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate is CC1N(CC(C)(C)C)c2nc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)ccc2N1OS(C)(=O)=O.

What is the InChIKey of [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate?

The InChIKey is QDKSUBRSKGZTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O3S/c1-16-35(15-28(2,3)4)27-22(36(16)39-40(5,37)38)14-13-21(32-27)25-24(17-9-11-18(31)12-10-17)33-26(34-25)23-19(29)7-6-8-20(23)30/h6-14,16H,15H2,1-5H3,(H,33,34).

What are the key properties of [5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate?

[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate has a molecular weight of 604.54 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyl-2H-imidazo[4,5-b]pyridin-1-yl] methanesulfonate is sourced from PubChem (CID 87615875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).