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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride

C42H41BBrCl3N8O6 — CID 167593377

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride (PubChem CID 167593377) has the molecular formula C42H41BBrCl3N8O6 and a molecular weight of 950.92 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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride.

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride
• PubChem CID: 167593377
• Molecular Formula: C42H41BBrCl3N8O6
• Molecular Weight: 950.92 g/mol
• Exact Mass: 948.15
• 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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride
• SMILES: Cl.NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.OB(O)c1ccncc1
• InChI: InChI=1S/C21H19ClN4O2.C16H15BrClN3O2.C5H6BNO2.ClH/c22-18-2-1-8-25-21(18)28-16-7-11-26(13-16)19-4-3-15(12-17(19)20(23)27)14-5-9-24-10-6-14;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)5-1-3-7-4-2-5;/h1-6,8-10,12,16H,7,11,13H2,(H2,23,27);1-4,6,8,11H,5,7,9H2,(H2,19,22);1-4,8-9H;1H/t16-;11-;;/m11../s1
• InChIKey: IFISFZSTGCXGBR-ZJQGDXFVSA-N
• XLogP: 5.99
• TPSA: 203.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.92
LogP ≤ 5	5.99
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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride?

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride (CID 167593377) 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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride.

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride?

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride is Cl.NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Br)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.OB(O)c1ccncc1.

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride?

The InChIKey is IFISFZSTGCXGBR-ZJQGDXFVSA-N. The full InChI is InChI=1S/C21H19ClN4O2.C16H15BrClN3O2.C5H6BNO2.ClH/c22-18-2-1-8-25-21(18)28-16-7-11-26(13-16)19-4-3-15(12-17(19)20(23)27)14-5-9-24-10-6-14;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)5-1-3-7-4-2-5;/h1-6,8-10,12,16H,7,11,13H2,(H2,23,27);1-4,6,8,11H,5,7,9H2,(H2,19,22);1-4,8-9H;1H/t16-;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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride?

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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride has a molecular weight of 950.92 g/mol, XLogP of 5.99, 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-4-ylbenzamide;pyridin-4-ylboronic acid;hydrochloride is sourced from PubChem (CID 167593377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).