[2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H22FN5O2 — CID 126745472

About [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone

[2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 126745472) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 126745472
• Molecular Formula: C23H22FN5O2
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.18
• IUPAC Name: [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: Cc1cnc(OC2CC3CCC2N(C(=O)c2ccccc2-c2ncc(F)cn2)C3)cn1
• InChI: InChI=1S/C23H22FN5O2/c1-14-9-26-21(12-25-14)31-20-8-15-6-7-19(20)29(13-15)23(30)18-5-3-2-4-17(18)22-27-10-16(24)11-28-22/h2-5,9-12,15,19-20H,6-8,13H2,1H3
• InChIKey: ISERWVAGIMRFKO-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 126745472) is [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cnc(OC2CC3CCC2N(C(=O)c2ccccc2-c2ncc(F)cn2)C3)cn1.

What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is ISERWVAGIMRFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-9-26-21(12-25-14)31-20-8-15-6-7-19(20)29(13-15)23(30)18-5-3-2-4-17(18)22-27-10-16(24)11-28-22/h2-5,9-12,15,19-20H,6-8,13H2,1H3.

What are the key properties of [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone?

[2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 419.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-fluoropyrimidin-2-yl)phenyl]-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 126745472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).