6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

C30H27BrFN5O2 — CID 155627041

About 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 155627041) has the molecular formula C30H27BrFN5O2 and a molecular weight of 588.48 g/mol. Its IUPAC name is 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
• PubChem CID: 155627041
• Molecular Formula: C30H27BrFN5O2
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.13
• IUPAC Name: 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
• SMILES: [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(Br)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H27BrFN5O2/c1-33-23-7-5-21(25(32)16-23)19-39-30-4-2-3-26(35-30)20-9-12-36(13-10-20)18-29-34-27-8-6-22(31)15-28(27)37(29)17-24-11-14-38-24/h2-9,15-16,24H,10-14,17-19H2/t24-/m0/s1
• InChIKey: XDDBFITXOJCLPE-DEOSSOPVSA-N
• XLogP: 6.54
• TPSA: 56.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The IUPAC name of 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 155627041) is 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

What is the SMILES notation for 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The canonical SMILES for 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(Br)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The InChIKey is XDDBFITXOJCLPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27BrFN5O2/c1-33-23-7-5-21(25(32)16-23)19-39-30-4-2-3-26(35-30)20-9-12-36(13-10-20)18-29-34-27-8-6-22(31)15-28(27)37(29)17-24-11-14-38-24/h2-9,15-16,24H,10-14,17-19H2/t24-/m0/s1.

What are the key properties of 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 588.48 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 155627041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).