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

C25H21ClFN7O2 — CID 164870992

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

2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone (PubChem CID 164870992) has the molecular formula C25H21ClFN7O2 and a molecular weight of 505.94 g/mol. Its IUPAC name is 2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone
• PubChem CID: 164870992
• Molecular Formula: C25H21ClFN7O2
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC(=O)N6CCC(F)C6)c5)nc4c3Cl)cc2[nH]1
• InChI: InChI=1S/C25H21ClFN7O2/c1-14-30-18-3-2-17(8-20(18)31-14)36-22-5-4-19-25(24(22)26)32-21(10-28-19)15-9-29-34(11-15)13-23(35)33-7-6-16(27)12-33/h2-5,8-11,16H,6-7,12-13H2,1H3,(H,30,31)
• InChIKey: CLGNMHIRKFNJRX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone (CID 164870992) is 2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone.

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

The canonical SMILES for 2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC(=O)N6CCC(F)C6)c5)nc4c3Cl)cc2[nH]1.

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

The InChIKey is CLGNMHIRKFNJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O2/c1-14-30-18-3-2-17(8-20(18)31-14)36-22-5-4-19-25(24(22)26)32-21(10-28-19)15-9-29-34(11-15)13-23(35)33-7-6-16(27)12-33/h2-5,8-11,16H,6-7,12-13H2,1H3,(H,30,31).

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

2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone has a molecular weight of 505.94 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 164870992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).