6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine

C30H29BrClFN4O3 — CID 167011425

About 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine

6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine (PubChem CID 167011425) has the molecular formula C30H29BrClFN4O3 and a molecular weight of 627.94 g/mol. Its IUPAC name is 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
• PubChem CID: 167011425
• Molecular Formula: C30H29BrClFN4O3
• Molecular Weight: 627.94 g/mol
• Exact Mass: 626.11
• IUPAC Name: 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(Br)ncc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C30H29BrClFN4O3/c1-30(22-6-5-19(32)13-23(22)33)39-26-4-2-3-21(29(26)40-30)18-7-10-36(11-8-18)17-28-35-24-14-27(31)34-15-25(24)37(28)16-20-9-12-38-20/h2-6,13-15,18,20H,7-12,16-17H2,1H3/t20-,30?/m0/s1
• InChIKey: WXJBPLUMMLNNGX-JGZNSJETSA-N
• XLogP: 6.80
• TPSA: 61.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.94
LogP ≤ 5	6.80
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 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

The IUPAC name of 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine (CID 167011425) is 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine.

What is the SMILES notation for 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

The canonical SMILES for 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(Br)ncc5n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

The InChIKey is WXJBPLUMMLNNGX-JGZNSJETSA-N. The full InChI is InChI=1S/C30H29BrClFN4O3/c1-30(22-6-5-19(32)13-23(22)33)39-26-4-2-3-21(29(26)40-30)18-7-10-36(11-8-18)17-28-35-24-14-27(31)34-15-25(24)37(28)16-20-9-12-38-20/h2-6,13-15,18,20H,7-12,16-17H2,1H3/t20-,30?/m0/s1.

What are the key properties of 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine?

6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine has a molecular weight of 627.94 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 167011425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).