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

C26H23Cl2FN6O3S — CID 87616450

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

[[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate (PubChem CID 87616450) has the molecular formula C26H23Cl2FN6O3S and a molecular weight of 589.48 g/mol. Its IUPAC name is [[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate.

Molecular Properties

• Compound Name: [[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate
• PubChem CID: 87616450
• Molecular Formula: C26H23Cl2FN6O3S
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.09
• IUPAC Name: [[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate
• SMILES: CC(C)Cn1c(NOS(C)(=O)=O)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)nc21
• InChI: InChI=1S/C26H23Cl2FN6O3S/c1-14(2)13-35-25-20(31-26(35)34-38-39(3,36)37)12-11-19(30-25)23-22(15-7-9-16(29)10-8-15)32-24(33-23)21-17(27)5-4-6-18(21)28/h4-12,14H,13H2,1-3H3,(H,31,34)(H,32,33)
• InChIKey: APYHHSVXJBHFOP-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate?

The IUPAC name of [[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate (CID 87616450) is [[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate.

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

The canonical SMILES for [[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate is CC(C)Cn1c(NOS(C)(=O)=O)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)nc21.

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

The InChIKey is APYHHSVXJBHFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN6O3S/c1-14(2)13-35-25-20(31-26(35)34-38-39(3,36)37)12-11-19(30-25)23-22(15-7-9-16(29)10-8-15)32-24(33-23)21-17(27)5-4-6-18(21)28/h4-12,14H,13H2,1-3H3,(H,31,34)(H,32,33).

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

[[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate has a molecular weight of 589.48 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate is sourced from PubChem (CID 87616450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).