About [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445388) has the molecular formula C21H18F5N7O2
and a molecular weight of 495.41 g/mol. Its IUPAC name is [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 90445388 |
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| Molecular Formula | C21H18F5N7O2 |
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| Molecular Weight | 495.41 g/mol |
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| Exact Mass | 495.14 |
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| IUPAC Name | [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | O=C(c1ccc(OC(F)F)cc1-n1nccn1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2 |
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| InChI | InChI=1S/C21H18F5N7O2/c22-20(23)35-12-2-3-13(16(8-12)33-29-5-6-30-33)19(34)32-11-1-4-15(32)14(7-11)31-18-10-27-17(9-28-18)21(24,25)26/h2-3,5-6,8-11,14-15,20H,1,4,7H2,(H,28,31) |
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| InChIKey | SDIJXIDQYRUFBE-UHFFFAOYSA-N |
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| XLogP | 3.54 |
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| TPSA | 98.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 495.41 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445388) is [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccc(OC(F)F)cc1-n1nccn1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is SDIJXIDQYRUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N7O2/c22-20(23)35-12-2-3-13(16(8-12)33-29-5-6-30-33)19(34)32-11-1-4-15(32)14(7-11)31-18-10-27-17(9-28-18)21(24,25)26/h2-3,5-6,8-11,14-15,20H,1,4,7H2,(H,28,31).
What are the key properties of [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 495.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).