5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide

C46H46BBrCl2N6O6 — CID 167647478

About 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide

5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide (PubChem CID 167647478) has the molecular formula C46H46BBrCl2N6O6 and a molecular weight of 940.53 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
• PubChem CID: 167647478
• Molecular Formula: C46H46BBrCl2N6O6
• Molecular Weight: 940.53 g/mol
• Exact Mass: 938.21
• IUPAC Name: 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
• SMILES: Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4Cl)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.OB(O)c1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O2.C17H18BrN3O2.C6H6BClO2/c1-15-6-9-22(26-13-15)29-17-10-11-27(14-17)21-8-7-16(12-19(21)23(25)28)18-4-2-3-5-20(18)24;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-6-4-2-1-3-5(6)7(9)10/h2-9,12-13,17H,10-11,14H2,1H3,(H2,25,28);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,9-10H/t17-;13-;/m00./s1
• InChIKey: QCAZWEOCEDGBOX-BACLKCEISA-N
• XLogP: 7.40
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.53
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?

The IUPAC name of 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide (CID 167647478) is 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide.

What is the SMILES notation for 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?

The canonical SMILES for 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide is Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4Cl)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.OB(O)c1ccccc1Cl.

What is the InChIKey of 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?

The InChIKey is QCAZWEOCEDGBOX-BACLKCEISA-N. The full InChI is InChI=1S/C23H22ClN3O2.C17H18BrN3O2.C6H6BClO2/c1-15-6-9-22(26-13-15)29-17-10-11-27(14-17)21-8-7-16(12-19(21)23(25)28)18-4-2-3-5-20(18)24;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-6-4-2-1-3-5(6)7(9)10/h2-9,12-13,17H,10-11,14H2,1H3,(H2,25,28);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,9-10H/t17-;13-;/m00./s1.

What are the key properties of 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?

5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide has a molecular weight of 940.53 g/mol, XLogP of 7.40, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;(2-chlorophenyl)boronic acid;5-(2-chlorophenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 167647478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).