2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol

C21H20FN5O3 — CID 137092662

About 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol

2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137092662) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137092662
• Molecular Formula: C21H20FN5O3
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.16
• IUPAC Name: 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol
• SMILES: COc1cc(-c2cc(C)c3c(O)n(-c4ccn([C@H]5CCOC5)n4)cc3n2)cnc1F
• InChI: InChI=1S/C21H20FN5O3/c1-12-7-15(13-8-17(29-2)20(22)23-9-13)24-16-10-26(21(28)19(12)16)18-3-5-27(25-18)14-4-6-30-11-14/h3,5,7-10,14,28H,4,6,11H2,1-2H3/t14-/m0/s1
• InChIKey: BQGSMAWWLGAXSD-AWEZNQCLSA-N
• XLogP: 3.41
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137092662) is 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol.

What is the SMILES notation for 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?

The canonical SMILES for 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2cc(C)c3c(O)n(-c4ccn([C@H]5CCOC5)n4)cc3n2)cnc1F.

What is the InChIKey of 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?

The InChIKey is BQGSMAWWLGAXSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-7-15(13-8-17(29-2)20(22)23-9-13)24-16-10-26(21(28)19(12)16)18-3-5-27(25-18)14-4-6-30-11-14/h3,5,7-10,14,28H,4,6,11H2,1-2H3/t14-/m0/s1.

What are the key properties of 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol?

2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 409.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-fluoro-5-methoxy-3-pyridinyl)-4-methyl-6-[1-[(3S)-oxolan-3-yl]pyrazol-3-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137092662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).