2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid

C27H28ClFN6O4Si — CID 164870512

About 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid

2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid (PubChem CID 164870512) has the molecular formula C27H28ClFN6O4Si and a molecular weight of 583.10 g/mol. Its IUPAC name is 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 164870512
• Molecular Formula: C27H28ClFN6O4Si
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC(=O)O)c5)nc4c3Cl)c(F)c2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C27H28ClFN6O4Si/c1-16-32-19-6-8-22(25(29)27(19)35(16)15-38-9-10-40(2,3)4)39-21-7-5-18-26(24(21)28)33-20(12-30-18)17-11-31-34(13-17)14-23(36)37/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,36,37)
• InChIKey: VSGDBGAIAIRJIQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid (CID 164870512) is 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC(=O)O)c5)nc4c3Cl)c(F)c2n1COCC[Si](C)(C)C.

What is the InChIKey of 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid?

The InChIKey is VSGDBGAIAIRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O4Si/c1-16-32-19-6-8-22(25(29)27(19)35(16)15-38-9-10-40(2,3)4)39-21-7-5-18-26(24(21)28)33-20(12-30-18)17-11-31-34(13-17)14-23(36)37/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,36,37).

What are the key properties of 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid?

2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid has a molecular weight of 583.10 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-chloro-7-[4-fluoro-2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 164870512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).