5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

C21H17F3N4O4 — CID 137148201

About 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one

5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 137148201) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
• PubChem CID: 137148201
• Molecular Formula: C21H17F3N4O4
• Molecular Weight: 446.39 g/mol
• Exact Mass: 446.12
• IUPAC Name: 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
• SMILES: COc1cc(-c2ccc3c(O)n(-c4ccc(=O)n(CC(F)(F)F)c4)cc3n2)cnc1OC
• InChI: InChI=1S/C21H17F3N4O4/c1-31-17-7-12(8-25-19(17)32-2)15-5-4-14-16(26-15)10-28(20(14)30)13-3-6-18(29)27(9-13)11-21(22,23)24/h3-10,30H,11H2,1-2H3
• InChIKey: WXEVZWNRNINTOO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The IUPAC name of 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 137148201) is 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

What is the SMILES notation for 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The canonical SMILES for 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is COc1cc(-c2ccc3c(O)n(-c4ccc(=O)n(CC(F)(F)F)c4)cc3n2)cnc1OC.

What is the InChIKey of 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

The InChIKey is WXEVZWNRNINTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-31-17-7-12(8-25-19(17)32-2)15-5-4-14-16(26-15)10-28(20(14)30)13-3-6-18(29)27(9-13)11-21(22,23)24/h3-10,30H,11H2,1-2H3.

What are the key properties of 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one?

5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 446.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5,6-dimethoxy-3-pyridinyl)-5-hydroxypyrrolo[3,4-b]pyridin-6-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 137148201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).