About [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939592) has the molecular formula C24H19F5N4O2
and a molecular weight of 490.43 g/mol. Its IUPAC name is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
Molecular Properties
| Compound Name | [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| PubChem CID | 118939592 |
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| Molecular Formula | C24H19F5N4O2 |
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| Molecular Weight | 490.43 g/mol |
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| Exact Mass | 490.14 |
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| IUPAC Name | [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| SMILES | CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(F)c1-c1ncc(F)cn1 |
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| InChI | InChI=1S/C24H19F5N4O2/c1-12-13-7-18(19(8-13)35-20-6-5-14(9-30-20)24(27,28)29)33(12)23(34)16-3-2-4-17(26)21(16)22-31-10-15(25)11-32-22/h2-6,9-13,18-19H,7-8H2,1H3 |
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| InChIKey | NZBGPRPEWQQBRU-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 68.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 490.43 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[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 [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939592) is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(F)c1-c1ncc(F)cn1.
What is the InChIKey of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is NZBGPRPEWQQBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N4O2/c1-12-13-7-18(19(8-13)35-20-6-5-14(9-30-20)24(27,28)29)33(12)23(34)16-3-2-4-17(26)21(16)22-31-10-15(25)11-32-22/h2-6,9-13,18-19H,7-8H2,1H3.
What are the key properties of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 490.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).