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

C24H20ClN7O — CID 164870693

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

3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile (PubChem CID 164870693) has the molecular formula C24H20ClN7O and a molecular weight of 457.93 g/mol. Its IUPAC name is 3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 164870693
• Molecular Formula: C24H20ClN7O
• Molecular Weight: 457.93 g/mol
• Exact Mass: 457.14
• IUPAC Name: 3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC(C)(C)C#N)c5)nc4c3Cl)cc2[nH]1
• InChI: InChI=1S/C24H20ClN7O/c1-14-29-17-5-4-16(8-19(17)30-14)33-21-7-6-18-23(22(21)25)31-20(10-27-18)15-9-28-32(11-15)13-24(2,3)12-26/h4-11H,13H2,1-3H3,(H,29,30)
• InChIKey: KLDVULMTYWXIJE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 105.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.93
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile (CID 164870693) is 3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile.

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

The canonical SMILES for 3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC(C)(C)C#N)c5)nc4c3Cl)cc2[nH]1.

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

The InChIKey is KLDVULMTYWXIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O/c1-14-29-17-5-4-16(8-19(17)30-14)33-21-7-6-18-23(22(21)25)31-20(10-27-18)15-9-28-32(11-15)13-24(2,3)12-26/h4-11H,13H2,1-3H3,(H,29,30).

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

3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile has a molecular weight of 457.93 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 164870693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).