azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate

C71H67BrF4N16O4+2 — CID 158075992

About azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate

azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate (PubChem CID 158075992) has the molecular formula C71H67BrF4N16O4+2 and a molecular weight of 1364.32 g/mol. Its IUPAC name is azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate
• PubChem CID: 158075992
• Molecular Formula: C71H67BrF4N16O4+2
• Molecular Weight: 1364.32 g/mol
• Exact Mass: 1362.46
• IUPAC Name: azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN(c2ccc(F)cn2)c2[nH]c3ccccc3[n+]2C)cc1.C[n+]1c(N(Cc2ccc(C(=O)CO)cc2)c2ccc(F)cn2)[nH]c2ccccc21.Cn1c(N)nc2ccccc21.Cn1c(Nc2ccc(F)cc2)nc2ccccc21.Fc1ccc(Br)nc1.N
• InChI: InChI=1S/2C22H19FN4O2.C14H12FN3.C8H9N3.C5H3BrFN.H3N/c1-26-19-6-4-3-5-18(19)25-22(26)27(20-12-11-17(23)13-24-20)14-15-7-9-16(10-8-15)21(28)29-2;1-26-19-5-3-2-4-18(19)25-22(26)27(21-11-10-17(23)12-24-21)13-15-6-8-16(9-7-15)20(29)14-28;1-18-13-5-3-2-4-12(13)17-14(18)16-11-8-6-10(15)7-9-11;1-11-7-5-3-2-4-6(7)10-8(11)9;6-5-2-1-4(7)3-8-5;/h3-13H,14H2,1-2H3;2-12,28H,13-14H2,1H3;2-9H,1H3,(H,16,17);2-5H,1H3,(H2,9,10);1-3H;1H3/p+2
• InChIKey: SKSAIPXMMGZGDU-UHFFFAOYSA-P
• XLogP: 13.45
• TPSA: 256.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1364.32
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate?

The IUPAC name of azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate (CID 158075992) is azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate.

What is the SMILES notation for azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate?

The canonical SMILES for azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(c2ccc(F)cn2)c2[nH]c3ccccc3[n+]2C)cc1.C[n+]1c(N(Cc2ccc(C(=O)CO)cc2)c2ccc(F)cn2)[nH]c2ccccc21.Cn1c(N)nc2ccccc21.Cn1c(Nc2ccc(F)cc2)nc2ccccc21.Fc1ccc(Br)nc1.N.

What is the InChIKey of azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate?

The InChIKey is SKSAIPXMMGZGDU-UHFFFAOYSA-P. The full InChI is InChI=1S/2C22H19FN4O2.C14H12FN3.C8H9N3.C5H3BrFN.H3N/c1-26-19-6-4-3-5-18(19)25-22(26)27(20-12-11-17(23)13-24-20)14-15-7-9-16(10-8-15)21(28)29-2;1-26-19-5-3-2-4-18(19)25-22(26)27(21-11-10-17(23)12-24-21)13-15-6-8-16(9-7-15)20(29)14-28;1-18-13-5-3-2-4-12(13)17-14(18)16-11-8-6-10(15)7-9-11;1-11-7-5-3-2-4-6(7)10-8(11)9;6-5-2-1-4(7)3-8-5;/h3-13H,14H2,1-2H3;2-12,28H,13-14H2,1H3;2-9H,1H3,(H,16,17);2-5H,1H3,(H2,9,10);1-3H;1H3/p+2.

What are the key properties of azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate?

azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate has a molecular weight of 1364.32 g/mol, XLogP of 13.45, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 158075992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).