About [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118880110) has the molecular formula C20H18F3N7O2
and a molecular weight of 445.41 g/mol. Its IUPAC name is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 118880110 |
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| Molecular Formula | C20H18F3N7O2 |
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| Molecular Weight | 445.41 g/mol |
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| Exact Mass | 445.15 |
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| IUPAC Name | [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | Cc1ccc(C(=O)N2C3CCC2C(Oc2cnc(C(F)(F)F)cn2)C3)c(-n2nccn2)n1 |
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| InChI | InChI=1S/C20H18F3N7O2/c1-11-2-4-13(18(28-11)30-26-6-7-27-30)19(31)29-12-3-5-14(29)15(8-12)32-17-10-24-16(9-25-17)20(21,22)23/h2,4,6-7,9-10,12,14-15H,3,5,8H2,1H3 |
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| InChIKey | SSVSBEYDGRKHGP-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 98.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 445.41 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118880110) is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(C(=O)N2C3CCC2C(Oc2cnc(C(F)(F)F)cn2)C3)c(-n2nccn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is SSVSBEYDGRKHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-11-2-4-13(18(28-11)30-26-6-7-27-30)19(31)29-12-3-5-14(29)15(8-12)32-17-10-24-16(9-25-17)20(21,22)23/h2,4,6-7,9-10,12,14-15H,3,5,8H2,1H3.
What are the key properties of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 445.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118880110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).