sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride

C80H85BBr3ClFN12NaO11 — CID 167591529

About sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride

sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride (PubChem CID 167591529) has the molecular formula C80H85BBr3ClFN12NaO11 and a molecular weight of 1718.60 g/mol. Its IUPAC name is sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride
• PubChem CID: 167591529
• Molecular Formula: C80H85BBr3ClFN12NaO11
• Molecular Weight: 1718.60 g/mol
• Exact Mass: 1714.37
• IUPAC Name: sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride
• SMILES: Cc1ccc(O[C@H]2CCN(c3cccc(-c4ccccc4)c3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cccc(Br)c3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.N#Cc1c(F)cccc1Br.OB(O)c1ccccc1.OO.[C-]#[N+]c1c(Br)cccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[Na+].[OH-]
• InChI: InChI=1S/C23H23N3O2.C17H18BrN3O2.C17H16BrN3O.C10H14N2O.C7H3BrFN.C6H7BO2.ClH.Na.H2O2.H2O/c1-16-10-11-21(25-14-16)28-18-12-13-26(15-18)20-9-5-8-19(22(20)23(24)27)17-6-3-2-4-7-17;1-11-5-6-15(20-9-11)23-12-7-8-21(10-12)14-4-2-3-13(18)16(14)17(19)22;1-12-6-7-16(20-10-12)22-13-8-9-21(11-13)15-5-3-4-14(18)17(15)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;8-6-2-1-3-7(9)5(6)4-10;8-7(9)6-4-2-1-3-5-6;;;1-2;/h2-11,14,18H,12-13,15H2,1H3,(H2,24,27);2-6,9,12H,7-8,10H2,1H3,(H2,19,22);3-7,10,13H,8-9,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;1-3H;1-5,8-9H;1H;;1-2H;1H2/q;;;;;;;+1;;/p-1/t18-;12-;13-;9-;;;;;;/m0000....../s1
• InChIKey: ZBSLRIAGEWZAHF-VEPIIZEDSA-M
• XLogP: 11.31
• TPSA: 335.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1718.60
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride?

The IUPAC name of sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride (CID 167591529) is sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride?

The canonical SMILES for sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride is Cc1ccc(O[C@H]2CCN(c3cccc(-c4ccccc4)c3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3cccc(Br)c3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.N#Cc1c(F)cccc1Br.OB(O)c1ccccc1.OO.[C-]#[N+]c1c(Br)cccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[Na+].[OH-].

What is the InChIKey of sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride?

The InChIKey is ZBSLRIAGEWZAHF-VEPIIZEDSA-M. The full InChI is InChI=1S/C23H23N3O2.C17H18BrN3O2.C17H16BrN3O.C10H14N2O.C7H3BrFN.C6H7BO2.ClH.Na.H2O2.H2O/c1-16-10-11-21(25-14-16)28-18-12-13-26(15-18)20-9-5-8-19(22(20)23(24)27)17-6-3-2-4-7-17;1-11-5-6-15(20-9-11)23-12-7-8-21(10-12)14-4-2-3-13(18)16(14)17(19)22;1-12-6-7-16(20-10-12)22-13-8-9-21(11-13)15-5-3-4-14(18)17(15)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;8-6-2-1-3-7(9)5(6)4-10;8-7(9)6-4-2-1-3-5-6;;;1-2;/h2-11,14,18H,12-13,15H2,1H3,(H2,24,27);2-6,9,12H,7-8,10H2,1H3,(H2,19,22);3-7,10,13H,8-9,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;1-3H;1-5,8-9H;1H;;1-2H;1H2/q;;;;;;;+1;;/p-1/t18-;12-;13-;9-;;;;;;/m0000....../s1.

What are the key properties of sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride?

sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride has a molecular weight of 1718.60 g/mol, XLogP of 11.31, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride is sourced from PubChem (CID 167591529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).