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

C28H27ClF3N7O — CID 164870847

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

8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline (PubChem CID 164870847) has the molecular formula C28H27ClF3N7O and a molecular weight of 570.02 g/mol. Its IUPAC name is 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline.

Molecular Properties

• Compound Name: 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline
• PubChem CID: 164870847
• Molecular Formula: C28H27ClF3N7O
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.19
• IUPAC Name: 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCC6CCN(CC(F)(F)F)CC6)c5)nc4c3Cl)cc2[nH]1
• InChI: InChI=1S/C28H27ClF3N7O/c1-17-35-21-3-2-20(12-23(21)36-17)40-25-5-4-22-27(26(25)29)37-24(14-33-22)19-13-34-39(15-19)11-8-18-6-9-38(10-7-18)16-28(30,31)32/h2-5,12-15,18H,6-11,16H2,1H3,(H,35,36)
• InChIKey: DRCMKLZSLHEHLG-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline (CID 164870847) is 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline.

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

The canonical SMILES for 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCC6CCN(CC(F)(F)F)CC6)c5)nc4c3Cl)cc2[nH]1.

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

The InChIKey is DRCMKLZSLHEHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O/c1-17-35-21-3-2-20(12-23(21)36-17)40-25-5-4-22-27(26(25)29)37-24(14-33-22)19-13-34-39(15-19)11-8-18-6-9-38(10-7-18)16-28(30,31)32/h2-5,12-15,18H,6-11,16H2,1H3,(H,35,36).

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

8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline has a molecular weight of 570.02 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline is sourced from PubChem (CID 164870847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).