2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H22F3N5O5 — CID 66742533

About 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 66742533) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 66742533
• Molecular Formula: C22H22F3N5O5
• Molecular Weight: 493.44 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COCCOC1c2nc(-c3cnc(OC)c(OC)c3)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1
• InChI: InChI=1S/C22H22F3N5O5/c1-32-6-7-35-21-18-15(20(31)30(21)14-10-27-29(11-14)12-22(23,24)25)4-5-16(28-18)13-8-17(33-2)19(34-3)26-9-13/h4-5,8-11,21H,6-7,12H2,1-3H3
• InChIKey: QCBRNVDINBJSEM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 100.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 66742533) is 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is COCCOC1c2nc(-c3cnc(OC)c(OC)c3)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1.

What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is QCBRNVDINBJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c1-32-6-7-35-21-18-15(20(31)30(21)14-10-27-29(11-14)12-22(23,24)25)4-5-16(28-18)13-8-17(33-2)19(34-3)26-9-13/h4-5,8-11,21H,6-7,12H2,1-3H3.

What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 493.44 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-dimethoxy-3-pyridinyl)-7-(2-methoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 66742533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).