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

C24H20ClF2N7O — CID 164871024

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

8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (PubChem CID 164871024) has the molecular formula C24H20ClF2N7O and a molecular weight of 495.92 g/mol. Its IUPAC name is 8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.

Molecular Properties

• Compound Name: 8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
• PubChem CID: 164871024
• Molecular Formula: C24H20ClF2N7O
• Molecular Weight: 495.92 g/mol
• Exact Mass: 495.14
• IUPAC Name: 8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCN6CC(F)(F)C6)c5)nc4c3Cl)cc2[nH]1
• InChI: InChI=1S/C24H20ClF2N7O/c1-14-30-17-3-2-16(8-19(17)31-14)35-21-5-4-18-23(22(21)25)32-20(10-28-18)15-9-29-34(11-15)7-6-33-12-24(26,27)13-33/h2-5,8-11H,6-7,12-13H2,1H3,(H,30,31)
• InChIKey: QBUBTWFOLQBIOA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.92
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (CID 164871024) is 8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.

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

The canonical SMILES for 8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCN6CC(F)(F)C6)c5)nc4c3Cl)cc2[nH]1.

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

The InChIKey is QBUBTWFOLQBIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N7O/c1-14-30-17-3-2-16(8-19(17)31-14)35-21-5-4-18-23(22(21)25)32-20(10-28-18)15-9-29-34(11-15)7-6-33-12-24(26,27)13-33/h2-5,8-11H,6-7,12-13H2,1H3,(H,30,31).

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

8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline has a molecular weight of 495.92 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[1-[2-(3,3-difluoroazetidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is sourced from PubChem (CID 164871024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).