5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

C56H39BBrF9N6O6 — CID 158742946

About 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (PubChem CID 158742946) has the molecular formula C56H39BBrF9N6O6 and a molecular weight of 1153.66 g/mol. Its IUPAC name is 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
• PubChem CID: 158742946
• Molecular Formula: C56H39BBrF9N6O6
• Molecular Weight: 1153.66 g/mol
• Exact Mass: 1152.21
• IUPAC Name: 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(-c2cccn3c(Br)c(CO)nc23)cc1C(=O)Nc1ccc(F)cc1.O=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)c(CO)nc23)ccc1C(F)(F)F.OB(O)c1cccc(F)c1F
• InChI: InChI=1S/C28H17F6N3O2.C22H17BrFN3O2.C6H5BF2O2/c29-16-7-9-17(10-8-16)35-27(39)20-13-15(6-11-21(20)28(32,33)34)18-4-2-12-37-25(23(14-38)36-26(18)37)19-3-1-5-22(30)24(19)31;1-13-4-5-14(11-18(13)22(29)25-16-8-6-15(24)7-9-16)17-3-2-10-27-20(23)19(12-28)26-21(17)27;8-5-3-1-2-4(6(5)9)7(10)11/h1-13,38H,14H2,(H,35,39);2-11,28H,12H2,1H3,(H,25,29);1-3,10-11H
• InChIKey: IMNJESOUAKWLAC-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 173.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.66
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?

The IUPAC name of 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (CID 158742946) is 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?

The canonical SMILES for 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is Cc1ccc(-c2cccn3c(Br)c(CO)nc23)cc1C(=O)Nc1ccc(F)cc1.O=C(Nc1ccc(F)cc1)c1cc(-c2cccn3c(-c4cccc(F)c4F)c(CO)nc23)ccc1C(F)(F)F.OB(O)c1cccc(F)c1F.

What is the InChIKey of 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?

The InChIKey is IMNJESOUAKWLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6N3O2.C22H17BrFN3O2.C6H5BF2O2/c29-16-7-9-17(10-8-16)35-27(39)20-13-15(6-11-21(20)28(32,33)34)18-4-2-12-37-25(23(14-38)36-26(18)37)19-3-1-5-22(30)24(19)31;1-13-4-5-14(11-18(13)22(29)25-16-8-6-15(24)7-9-16)17-3-2-10-27-20(23)19(12-28)26-21(17)27;8-5-3-1-2-4(6(5)9)7(10)11/h1-13,38H,14H2,(H,35,39);2-11,28H,12H2,1H3,(H,25,29);1-3,10-11H.

What are the key properties of 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?

5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 1153.66 g/mol, XLogP of 11.45, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-bromo-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylbenzamide;(2,3-difluorophenyl)boronic acid;5-[3-(2,3-difluorophenyl)-2-(hydroxymethyl)imidazo[1,2-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 158742946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).