5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C27H22BrFN2O4 — CID 42797949

About 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 42797949) has the molecular formula C27H22BrFN2O4 and a molecular weight of 537.39 g/mol. Its IUPAC name is 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 42797949
• Molecular Formula: C27H22BrFN2O4
• Molecular Weight: 537.39 g/mol
• Exact Mass: 536.07
• IUPAC Name: 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: Cc1ccc(-c2nc3ccc(Br)cn3c2C(c2ccc(F)cc2)C2C(=O)OC(C)(C)OC2=O)cc1
• InChI: InChI=1S/C27H22BrFN2O4/c1-15-4-6-17(7-5-15)23-24(31-14-18(28)10-13-20(31)30-23)21(16-8-11-19(29)12-9-16)22-25(32)34-27(2,3)35-26(22)33/h4-14,21-22H,1-3H3
• InChIKey: FSVHWMRFXPZOFD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.39
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 42797949) is 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

What is the SMILES notation for 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(-c2nc3ccc(Br)cn3c2C(c2ccc(F)cc2)C2C(=O)OC(C)(C)OC2=O)cc1.

What is the InChIKey of 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The InChIKey is FSVHWMRFXPZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrFN2O4/c1-15-4-6-17(7-5-15)23-24(31-14-18(28)10-13-20(31)30-23)21(16-8-11-19(29)12-9-16)22-25(32)34-27(2,3)35-26(22)33/h4-14,21-22H,1-3H3.

What are the key properties of 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 537.39 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-bromo-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 42797949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).