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

C24H20ClFN6O2 — CID 164870717

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

3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 164870717) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 164870717
• Molecular Formula: C24H20ClFN6O2
• Molecular Weight: 478.92 g/mol
• Exact Mass: 478.13
• IUPAC Name: 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: Cc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(C6CC(C)(O)C6)c5)nc4c3Cl)ccc2[nH]1
• InChI: InChI=1S/C24H20ClFN6O2/c1-12-29-16-4-6-19(21(26)23(16)30-12)34-18-5-3-15-22(20(18)25)31-17(10-27-15)13-9-28-32(11-13)14-7-24(2,33)8-14/h3-6,9-11,14,33H,7-8H2,1-2H3,(H,29,30)
• InChIKey: WNDWVDSESKNGRT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.92
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 164870717) is 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol.

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

The canonical SMILES for 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol is Cc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(C6CC(C)(O)C6)c5)nc4c3Cl)ccc2[nH]1.

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

The InChIKey is WNDWVDSESKNGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-12-29-16-4-6-19(21(26)23(16)30-12)34-18-5-3-15-22(20(18)25)31-17(10-27-15)13-9-28-32(11-13)14-7-24(2,33)8-14/h3-6,9-11,14,33H,7-8H2,1-2H3,(H,29,30).

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

3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 478.92 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 164870717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).