4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride

C69H70Br3ClFN13O6 — CID 167588891

About 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride

4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride (PubChem CID 167588891) has the molecular formula C69H70Br3ClFN13O6 and a molecular weight of 1471.57 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
• PubChem CID: 167588891
• Molecular Formula: C69H70Br3ClFN13O6
• Molecular Weight: 1471.57 g/mol
• Exact Mass: 1467.28
• IUPAC Name: 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
• SMILES: Cc1ccc(O[C@@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(C#N)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCNC2)nc1.Cl.[C-]#[N+]c1cc(Br)ccc1F.[C-]#[N+]c1cc(Br)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1
• InChI: InChI=1S/C18H18N4O2.C17H18BrN3O2.C17H16BrN3O.C10H14N2O.C7H3BrFN.ClH/c1-12-2-5-17(21-10-12)24-14-6-7-22(11-14)16-4-3-13(9-19)8-15(16)18(20)23;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;1-12-3-6-17(20-10-12)22-14-7-8-21(11-14)16-5-4-13(18)9-15(16)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-10-7-4-5(8)2-3-6(7)9;/h2-5,8,10,14H,6-7,11H2,1H3,(H2,20,23);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);3-6,9-10,14H,7-8,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;2-4H;1H/t14-;13-;14-;9-;;/m1111../s1
• InChIKey: FFGXTZKWWSVMKH-GCTLRVAESA-N
• XLogP: 13.98
• TPSA: 228.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.57
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?

The IUPAC name of 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride (CID 167588891) is 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride.

What is the SMILES notation for 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?

The canonical SMILES for 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride is Cc1ccc(O[C@@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(C#N)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCNC2)nc1.Cl.[C-]#[N+]c1cc(Br)ccc1F.[C-]#[N+]c1cc(Br)ccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.

What is the InChIKey of 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?

The InChIKey is FFGXTZKWWSVMKH-GCTLRVAESA-N. The full InChI is InChI=1S/C18H18N4O2.C17H18BrN3O2.C17H16BrN3O.C10H14N2O.C7H3BrFN.ClH/c1-12-2-5-17(21-10-12)24-14-6-7-22(11-14)16-4-3-13(9-19)8-15(16)18(20)23;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;1-12-3-6-17(20-10-12)22-14-7-8-21(11-14)16-5-4-13(18)9-15(16)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-10-7-4-5(8)2-3-6(7)9;/h2-5,8,10,14H,6-7,11H2,1H3,(H2,20,23);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);3-6,9-10,14H,7-8,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;2-4H;1H/t14-;13-;14-;9-;;/m1111../s1.

What are the key properties of 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride?

4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride has a molecular weight of 1471.57 g/mol, XLogP of 13.98, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride is sourced from PubChem (CID 167588891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).