8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline

C27H27ClN6O3S — CID 164870750

About 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline

8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline (PubChem CID 164870750) has the molecular formula C27H27ClN6O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline.

Molecular Properties

• Compound Name: 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline
• PubChem CID: 164870750
• Molecular Formula: C27H27ClN6O3S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.16
• IUPAC Name: 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCC(S(C)(=O)=O)CC6)c5)nc4c3Cl)cc2[nH]1
• InChI: InChI=1S/C27H27ClN6O3S/c1-16-31-21-8-5-19(11-23(21)32-16)37-25-10-9-22-27(26(25)28)33-24(13-29-22)18-12-30-34(15-18)14-17-3-6-20(7-4-17)38(2,35)36/h5,8-13,15,17,20H,3-4,6-7,14H2,1-2H3,(H,31,32)
• InChIKey: HRLJKJRAKASITA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline?

The IUPAC name of 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline (CID 164870750) is 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline.

What is the SMILES notation for 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline?

The canonical SMILES for 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCC(S(C)(=O)=O)CC6)c5)nc4c3Cl)cc2[nH]1.

What is the InChIKey of 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline?

The InChIKey is HRLJKJRAKASITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-16-31-21-8-5-19(11-23(21)32-16)37-25-10-9-22-27(26(25)28)33-24(13-29-22)18-12-30-34(15-18)14-17-3-6-20(7-4-17)38(2,35)36/h5,8-13,15,17,20H,3-4,6-7,14H2,1-2H3,(H,31,32).

What are the key properties of 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline?

8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline has a molecular weight of 551.07 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxaline is sourced from PubChem (CID 164870750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).