About [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939703) has the molecular formula C22H21F3N6O2
and a molecular weight of 458.44 g/mol. Its IUPAC name is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
Molecular Properties
| Compound Name | [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| PubChem CID | 118939703 |
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| Molecular Formula | C22H21F3N6O2 |
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| Molecular Weight | 458.44 g/mol |
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| Exact Mass | 458.17 |
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| IUPAC Name | [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| SMILES | Cc1ccc(C(=O)N2C(C)C3CC(Oc4ccc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)n1 |
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| InChI | InChI=1S/C22H21F3N6O2/c1-12-3-5-16(20(29-12)31-27-7-8-28-31)21(32)30-13(2)14-9-17(30)18(10-14)33-19-6-4-15(11-26-19)22(23,24)25/h3-8,11,13-14,17-18H,9-10H2,1-2H3 |
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| InChIKey | IXCWYYHIFCEZRK-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 86.03 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 | 33 |
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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 | 458.44 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-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]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939703) is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(C(=O)N2C(C)C3CC(Oc4ccc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is IXCWYYHIFCEZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-12-3-5-16(20(29-12)31-27-7-8-28-31)21(32)30-13(2)14-9-17(30)18(10-14)33-19-6-4-15(11-26-19)22(23,24)25/h3-8,11,13-14,17-18H,9-10H2,1-2H3.
What are the key properties of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).