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

C23H22F3N5O5 — CID 155106743

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

(7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 155106743) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is (7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 155106743
• Molecular Formula: C23H22F3N5O5
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.16
• IUPAC Name: (7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: C=COCCO[C@@H]1c2nc(-c3cnc(OC)c(OC)c3)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1
• InChI: InChI=1S/C23H22F3N5O5/c1-4-35-7-8-36-22-19-16(21(32)31(22)15-11-28-30(12-15)13-23(24,25)26)5-6-17(29-19)14-9-18(33-2)20(34-3)27-10-14/h4-6,9-12,22H,1,7-8,13H2,2-3H3/t22-/m1/s1
• InChIKey: DIVZREPLASKKNF-JOCHJYFZSA-N
• XLogP: 3.76
• TPSA: 100.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 155106743) is (7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for (7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is C=COCCO[C@@H]1c2nc(-c3cnc(OC)c(OC)c3)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1.

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

The InChIKey is DIVZREPLASKKNF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c1-4-35-7-8-36-22-19-16(21(32)31(22)15-11-28-30(12-15)13-23(24,25)26)5-6-17(29-19)14-9-18(33-2)20(34-3)27-10-14/h4-6,9-12,22H,1,7-8,13H2,2-3H3/t22-/m1/s1.

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

(7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 505.45 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 155106743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).