[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H22FN5O3 — CID 110215183

About [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 110215183) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 110215183
• Molecular Formula: C21H22FN5O3
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.17
• IUPAC Name: [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cc1c(-c2cc(C(=O)N3C4CCC3CC(O)(c3cccnc3F)C4)no2)cnn1C
• InChI: InChI=1S/C21H22FN5O3/c1-12-15(11-24-26(12)2)18-8-17(25-30-18)20(28)27-13-5-6-14(27)10-21(29,9-13)16-4-3-7-23-19(16)22/h3-4,7-8,11,13-14,29H,5-6,9-10H2,1-2H3
• InChIKey: WCASXCUZHCEIGP-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 97.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 110215183) is [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1c(-c2cc(C(=O)N3C4CCC3CC(O)(c3cccnc3F)C4)no2)cnn1C.

What is the InChIKey of [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is WCASXCUZHCEIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-12-15(11-24-26(12)2)18-8-17(25-30-18)20(28)27-13-5-6-14(27)10-21(29,9-13)16-4-3-7-23-19(16)22/h3-4,7-8,11,13-14,29H,5-6,9-10H2,1-2H3.

What are the key properties of [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 411.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 110215183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).