3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one

C25H25F3N4O5S — CID 156838477

About 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one

3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one (PubChem CID 156838477) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one
• PubChem CID: 156838477
• Molecular Formula: C25H25F3N4O5S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.15
• IUPAC Name: 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one
• SMILES: CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3c(C)c(-c4ccc(F)cc4)cnc32)ccc1OC(F)F
• InChI: InChI=1S/C25H25F3N4O5S/c1-5-36-23-20(37-24(27)28)11-10-18(30-23)19(13-38(4,34)35)32-22-21(31(3)25(32)33)14(2)17(12-29-22)15-6-8-16(26)9-7-15/h6-12,19,24H,5,13H2,1-4H3/t19-/m1/s1
• InChIKey: UPQKQIPECYUGBU-LJQANCHMSA-N
• XLogP: 3.88
• TPSA: 105.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?

The IUPAC name of 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one (CID 156838477) is 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3c(C)c(-c4ccc(F)cc4)cnc32)ccc1OC(F)F.

What is the InChIKey of 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?

The InChIKey is UPQKQIPECYUGBU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25F3N4O5S/c1-5-36-23-20(37-24(27)28)11-10-18(30-23)19(13-38(4,34)35)32-22-21(31(3)25(32)33)14(2)17(12-29-22)15-6-8-16(26)9-7-15/h6-12,19,24H,5,13H2,1-4H3/t19-/m1/s1.

What are the key properties of 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one?

3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one has a molecular weight of 550.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-2-methylsulfonylethyl]-6-(4-fluorophenyl)-1,7-dimethylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 156838477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).