1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one

C28H18BrF3N4O3 — CID 139231977

About 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one

1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139231977) has the molecular formula C28H18BrF3N4O3 and a molecular weight of 595.38 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
• PubChem CID: 139231977
• Molecular Formula: C28H18BrF3N4O3
• Molecular Weight: 595.38 g/mol
• Exact Mass: 594.05
• IUPAC Name: 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one
• SMILES: O=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Br)cc2)no1
• InChI: InChI=1S/C28H18BrF3N4O3/c29-19-10-8-18(9-11-19)24-13-21(39-34-24)16-35-25-22(28(30,31)32)14-23(17-5-2-1-3-6-17)33-26(25)36(27(35)37)15-20-7-4-12-38-20/h1-14H,15-16H2
• InChIKey: GUHDOJXBZSCLEI-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 78.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.38
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?

The IUPAC name of 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one (CID 139231977) is 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is O=c1n(Cc2ccco2)c2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1cc(-c2ccc(Br)cc2)no1.

What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?

The InChIKey is GUHDOJXBZSCLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrF3N4O3/c29-19-10-8-18(9-11-19)24-13-21(39-34-24)16-35-25-22(28(30,31)32)14-23(17-5-2-1-3-6-17)33-26(25)36(27(35)37)15-20-7-4-12-38-20/h1-14H,15-16H2.

What are the key properties of 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one?

1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 595.38 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl]-3-(furan-2-ylmethyl)-5-phenyl-7-(trifluoromethyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139231977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).