1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one

C27H30BrClFN3O4 — CID 177064312

About 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one

1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one (PubChem CID 177064312) has the molecular formula C27H30BrClFN3O4 and a molecular weight of 594.91 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one
• PubChem CID: 177064312
• Molecular Formula: C27H30BrClFN3O4
• Molecular Weight: 594.91 g/mol
• Exact Mass: 593.11
• IUPAC Name: 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one
• SMILES: COC(=C1CCC1)N(CC(=O)Cc1c(-c2c(C)cc(Br)cc2F)nc2cc(Cl)ccn12)CC(OC)OC
• InChI: InChI=1S/C27H30BrClFN3O4/c1-16-10-18(28)11-21(30)25(16)26-22(33-9-8-19(29)12-23(33)31-26)13-20(34)14-32(15-24(35-2)36-3)27(37-4)17-6-5-7-17/h8-12,24H,5-7,13-15H2,1-4H3
• InChIKey: HPEITXXYRFTDNH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.91
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one?

The IUPAC name of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one (CID 177064312) is 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one.

What is the SMILES notation for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one?

The canonical SMILES for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one is COC(=C1CCC1)N(CC(=O)Cc1c(-c2c(C)cc(Br)cc2F)nc2cc(Cl)ccn12)CC(OC)OC.

What is the InChIKey of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one?

The InChIKey is HPEITXXYRFTDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClFN3O4/c1-16-10-18(28)11-21(30)25(16)26-22(33-9-8-19(29)12-23(33)31-26)13-20(34)14-32(15-24(35-2)36-3)27(37-4)17-6-5-7-17/h8-12,24H,5-7,13-15H2,1-4H3.

What are the key properties of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one?

1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one has a molecular weight of 594.91 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-[[cyclobutylidene(methoxy)methyl]-(2,2-dimethoxyethyl)amino]propan-2-one is sourced from PubChem (CID 177064312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).