2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid

C35H34BBrFN5O5 — CID 157400665

About 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid

2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid (PubChem CID 157400665) has the molecular formula C35H34BBrFN5O5 and a molecular weight of 714.40 g/mol. Its IUPAC name is 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid.

Molecular Properties

• Compound Name: 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid
• PubChem CID: 157400665
• Molecular Formula: C35H34BBrFN5O5
• Molecular Weight: 714.40 g/mol
• Exact Mass: 713.18
• IUPAC Name: 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid
• SMILES: CCOc1cc(-c2nccn2C)cc(F)c1Br.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12
• InChI: InChI=1S/C23H22BN3O4.C12H12BrFN2O/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-3-17-10-7-8(6-9(14)11(10)13)12-15-4-5-16(12)2/h2-13,26,29-30H,14-15H2,1H3;4-7H,3H2,1-2H3
• InChIKey: BNCRQNRIAWSOSP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.40
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

The IUPAC name of 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid (CID 157400665) is 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid.

What is the SMILES notation for 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

The canonical SMILES for 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid is CCOc1cc(-c2nccn2C)cc(F)c1Br.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.

What is the InChIKey of 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

The InChIKey is BNCRQNRIAWSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BN3O4.C12H12BrFN2O/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-3-17-10-7-8(6-9(14)11(10)13)12-15-4-5-16(12)2/h2-13,26,29-30H,14-15H2,1H3;4-7H,3H2,1-2H3.

What are the key properties of 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid?

2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid has a molecular weight of 714.40 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-3-ethoxy-5-fluorophenyl)-1-methylimidazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid is sourced from PubChem (CID 157400665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).