5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine

C29H29BrClFN4O3 — CID 175203802

About 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine

5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine (PubChem CID 175203802) has the molecular formula C29H29BrClFN4O3 and a molecular weight of 615.93 g/mol. Its IUPAC name is 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine
• PubChem CID: 175203802
• Molecular Formula: C29H29BrClFN4O3
• Molecular Weight: 615.93 g/mol
• Exact Mass: 614.11
• IUPAC Name: 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine
• SMILES: COCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2nc(Br)ccc21
• InChI: InChI=1S/C29H29BrClFN4O3/c1-29(21-7-6-19(31)16-22(21)32)38-24-5-3-4-20(27(24)39-29)18-10-12-35(13-11-18)17-26-34-28-23(8-9-25(30)33-28)36(26)14-15-37-2/h3-9,16,18H,10-15,17H2,1-2H3
• InChIKey: GGCAOAIFAAKOKW-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 61.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.93
LogP ≤ 5	6.66
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 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine?

The IUPAC name of 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine (CID 175203802) is 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine.

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

The canonical SMILES for 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine is COCCn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2nc(Br)ccc21.

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

The InChIKey is GGCAOAIFAAKOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClFN4O3/c1-29(21-7-6-19(31)16-22(21)32)38-24-5-3-4-20(27(24)39-29)18-10-12-35(13-11-18)17-26-34-28-23(8-9-25(30)33-28)36(26)14-15-37-2/h3-9,16,18H,10-15,17H2,1-2H3.

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

5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine has a molecular weight of 615.93 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 175203802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).