About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118882333) has the molecular formula C21H17ClF4N6O
and a molecular weight of 480.85 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 118882333 |
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| Molecular Formula | C21H17ClF4N6O |
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| Molecular Weight | 480.85 g/mol |
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| Exact Mass | 480.11 |
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| IUPAC Name | [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone |
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| SMILES | O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1Cl)C2 |
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| InChI | InChI=1S/C21H17ClF4N6O/c22-14-8-11(21(24,25)26)10-27-19(14)30-16-9-12-4-5-17(16)31(12)20(33)13-2-1-3-15(23)18(13)32-28-6-7-29-32/h1-3,6-8,10,12,16-17H,4-5,9H2,(H,27,30) |
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| InChIKey | UMXBIHLQLRNCLE-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 75.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 480.85 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 118882333) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UMXBIHLQLRNCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N6O/c22-14-8-11(21(24,25)26)10-27-19(14)30-16-9-12-4-5-17(16)31(12)20(33)13-2-1-3-15(23)18(13)32-28-6-7-29-32/h1-3,6-8,10,12,16-17H,4-5,9H2,(H,27,30).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 480.85 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118882333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).