methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C25H26BrFN4O3 — CID 151046030

About methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 151046030) has the molecular formula C25H26BrFN4O3 and a molecular weight of 529.41 g/mol. Its IUPAC name is methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 151046030
• Molecular Formula: C25H26BrFN4O3
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.12
• IUPAC Name: methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(C3CC34CCN(c3nc(Br)ccc3F)CC4)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C25H26BrFN4O3/c1-33-24(32)15-2-4-19-20(12-15)31(14-16-6-11-34-16)22(28-19)17-13-25(17)7-9-30(10-8-25)23-18(27)3-5-21(26)29-23/h2-5,12,16-17H,6-11,13-14H2,1H3/t16-,17?/m0/s1
• InChIKey: MDCGZXTZFYDSLY-BHWOMJMDSA-N
• XLogP: 4.68
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 151046030) is methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C3CC34CCN(c3nc(Br)ccc3F)CC4)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is MDCGZXTZFYDSLY-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H26BrFN4O3/c1-33-24(32)15-2-4-19-20(12-15)31(14-16-6-11-34-16)22(28-19)17-13-25(17)7-9-30(10-8-25)23-18(27)3-5-21(26)29-23/h2-5,12,16-17H,6-11,13-14H2,1H3/t16-,17?/m0/s1.

What are the key properties of methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 529.41 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(6-bromo-3-fluoro-2-pyridinyl)-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 151046030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).