5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid

C42H40BBrCl2N8O6 — CID 167605872

About 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid

5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid (PubChem CID 167605872) has the molecular formula C42H40BBrCl2N8O6 and a molecular weight of 914.45 g/mol. Its IUPAC name is 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid
• PubChem CID: 167605872
• Molecular Formula: C42H40BBrCl2N8O6
• Molecular Weight: 914.45 g/mol
• Exact Mass: 912.17
• IUPAC Name: 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid
• SMILES: NC(=O)c1cc(-c2ccccn2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.OB(O)c1ccccn1
• InChI: InChI=1S/C21H19ClN4O2.C16H15BrClN3O2.C5H6BNO2/c22-17-4-3-10-25-21(17)28-15-8-11-26(13-15)19-7-6-14(12-16(19)20(23)27)18-5-1-2-9-24-18;17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16;8-6(9)5-3-1-2-4-7-5/h1-7,9-10,12,15H,8,11,13H2,(H2,23,27);1-4,6,8,11H,5,7,9H2,(H2,19,22);1-4,8-9H/t15-;11-;/m11./s1
• InChIKey: KJIPWBOTBCUZOR-ROLFGXHLSA-N
• XLogP: 5.57
• TPSA: 203.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid?

The IUPAC name of 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid (CID 167605872) is 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid.

What is the SMILES notation for 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid?

The canonical SMILES for 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid is NC(=O)c1cc(-c2ccccn2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.OB(O)c1ccccn1.

What is the InChIKey of 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid?

The InChIKey is KJIPWBOTBCUZOR-ROLFGXHLSA-N. The full InChI is InChI=1S/C21H19ClN4O2.C16H15BrClN3O2.C5H6BNO2/c22-17-4-3-10-25-21(17)28-15-8-11-26(13-15)19-7-6-14(12-16(19)20(23)27)18-5-1-2-9-24-18;17-10-3-4-14(12(8-10)15(19)22)21-7-5-11(9-21)23-16-13(18)2-1-6-20-16;8-6(9)5-3-1-2-4-7-5/h1-7,9-10,12,15H,8,11,13H2,(H2,23,27);1-4,6,8,11H,5,7,9H2,(H2,19,22);1-4,8-9H/t15-;11-;/m11./s1.

What are the key properties of 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid?

5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid has a molecular weight of 914.45 g/mol, XLogP of 5.57, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-2-ylbenzamide;pyridin-2-ylboronic acid is sourced from PubChem (CID 167605872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).