[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid

C42H56BBrF3N11O2 — CID 157283153

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid (PubChem CID 157283153) has the molecular formula C42H56BBrF3N11O2 and a molecular weight of 894.69 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid
• PubChem CID: 157283153
• Molecular Formula: C42H56BBrF3N11O2
• Molecular Weight: 894.69 g/mol
• Exact Mass: 893.38
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCN(c2ccc(F)cn2)CC1.Fc1ccc(Br)nc1.Nc1cc(CN2CCC(C(=O)N3CCC(CN4CCN(c5ccc(F)cn5)CC4)CC3)CC2)ccn1
• InChI: InChI=1S/C27H38FN7O.C10H15BFN3O.C5H3BrFN/c28-24-1-2-26(31-18-24)34-15-13-33(14-16-34)19-21-4-11-35(12-5-21)27(36)23-6-9-32(10-7-23)20-22-3-8-30-25(29)17-22;1-11(16)15-6-4-14(5-7-15)10-3-2-9(12)8-13-10;6-5-2-1-4(7)3-8-5/h1-3,8,17-18,21,23H,4-7,9-16,19-20H2,(H2,29,30);2-3,8,16H,4-7H2,1H3;1-3H
• InChIKey: AZXJZVGARVTEIC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 134.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid (CID 157283153) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2ccc(F)cn2)CC1.Fc1ccc(Br)nc1.Nc1cc(CN2CCC(C(=O)N3CCC(CN4CCN(c5ccc(F)cn5)CC4)CC3)CC2)ccn1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid?

The InChIKey is AZXJZVGARVTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O.C10H15BFN3O.C5H3BrFN/c28-24-1-2-26(31-18-24)34-15-13-33(14-16-34)19-21-4-11-35(12-5-21)27(36)23-6-9-32(10-7-23)20-22-3-8-30-25(29)17-22;1-11(16)15-6-4-14(5-7-15)10-3-2-9(12)8-13-10;6-5-2-1-4(7)3-8-5/h1-3,8,17-18,21,23H,4-7,9-16,19-20H2,(H2,29,30);2-3,8,16H,4-7H2,1H3;1-3H.

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid has a molecular weight of 894.69 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone;2-bromo-5-fluoropyridine;[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 157283153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).