3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid

C26H25F2N3O2 — CID 10575488

About 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid

3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid (PubChem CID 10575488) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid
• PubChem CID: 10575488
• Molecular Formula: C26H25F2N3O2
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.19
• IUPAC Name: 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C26H25F2N3O2/c1-4-23-30-25-15(2)11-16(3)29-26(25)31(23)14-17-5-7-18(8-6-17)21(13-24(32)33)20-10-9-19(27)12-22(20)28/h5-12,21H,4,13-14H2,1-3H3,(H,32,33)
• InChIKey: QFBSLAIIAGUTRC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid (CID 10575488) is 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccc(F)cc2F)cc1.

What is the InChIKey of 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid?

The InChIKey is QFBSLAIIAGUTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-4-23-30-25-15(2)11-16(3)29-26(25)31(23)14-17-5-7-18(8-6-17)21(13-24(32)33)20-10-9-19(27)12-22(20)28/h5-12,21H,4,13-14H2,1-3H3,(H,32,33).

What are the key properties of 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid?

3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid has a molecular weight of 449.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10575488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).