About [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone
[6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone (PubChem CID 126747952) has the molecular formula C23H20F4N6O2
and a molecular weight of 488.45 g/mol. Its IUPAC name is [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone.
Molecular Properties
| Compound Name | [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone |
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| PubChem CID | 126747952 |
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| Molecular Formula | C23H20F4N6O2 |
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| Molecular Weight | 488.45 g/mol |
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| Exact Mass | 488.16 |
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| IUPAC Name | [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone |
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| SMILES | Cc1ccc(C(=O)N2CC3CCC2C(Oc2ncc(C(F)(F)F)nc2F)C3)c(-c2ncccn2)n1 |
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| InChI | InChI=1S/C23H20F4N6O2/c1-12-3-5-14(18(31-12)20-28-7-2-8-29-20)22(34)33-11-13-4-6-15(33)16(9-13)35-21-19(24)32-17(10-30-21)23(25,26)27/h2-3,5,7-8,10,13,15-16H,4,6,9,11H2,1H3 |
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| InChIKey | IUKWXVCSRKVVRW-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 93.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.45 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone?
The IUPAC name of [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone (CID 126747952) is [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone.
What is the SMILES notation for [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone?
The canonical SMILES for [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CC3CCC2C(Oc2ncc(C(F)(F)F)nc2F)C3)c(-c2ncccn2)n1.
What is the InChIKey of [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone?
The InChIKey is IUKWXVCSRKVVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O2/c1-12-3-5-14(18(31-12)20-28-7-2-8-29-20)22(34)33-11-13-4-6-15(33)16(9-13)35-21-19(24)32-17(10-30-21)23(25,26)27/h2-3,5,7-8,10,13,15-16H,4,6,9,11H2,1H3.
What are the key properties of [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone?
[6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone has a molecular weight of 488.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-fluoro-5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone is sourced from PubChem (CID 126747952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).