About [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412876) has the molecular formula C20H18F3N7O
and a molecular weight of 429.41 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 90412876 |
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| Molecular Formula | C20H18F3N7O |
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| Molecular Weight | 429.41 g/mol |
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| Exact Mass | 429.15 |
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| IUPAC Name | [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2 |
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| InChI | InChI=1S/C20H18F3N7O/c21-20(22,23)12-10-24-19(25-11-12)28-15-9-13-5-6-17(15)29(13)18(31)14-3-1-2-4-16(14)30-26-7-8-27-30/h1-4,7-8,10-11,13,15,17H,5-6,9H2,(H,24,25,28) |
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| InChIKey | WXVOANJOHGOYDU-UHFFFAOYSA-N |
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| XLogP | 2.93 |
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| TPSA | 88.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 429.41 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412876) is [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is WXVOANJOHGOYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c21-20(22,23)12-10-24-19(25-11-12)28-15-9-13-5-6-17(15)29(13)18(31)14-3-1-2-4-16(14)30-26-7-8-27-30/h1-4,7-8,10-11,13,15,17H,5-6,9H2,(H,24,25,28).
What are the key properties of [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 429.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).