About (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
(2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 122184042) has the molecular formula C22H19F3N6O
and a molecular weight of 440.43 g/mol. Its IUPAC name is (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 122184042 |
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| Molecular Formula | C22H19F3N6O |
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| Molecular Weight | 440.43 g/mol |
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| Exact Mass | 440.16 |
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| IUPAC Name | (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | O=C(c1ccccc1-c1ncccn1)N1C2CCC1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 |
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| InChI | InChI=1S/C22H19F3N6O/c23-22(24,25)18-11-29-19(12-28-18)30-16-10-13-6-7-17(16)31(13)21(32)15-5-2-1-4-14(15)20-26-8-3-9-27-20/h1-5,8-9,11-13,16-17H,6-7,10H2,(H,29,30)/t13?,16-,17?/m1/s1 |
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| InChIKey | INBVGVYJGNXKID-BLDCVEFLSA-N |
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| XLogP | 3.81 |
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| TPSA | 83.90 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 | 32 |
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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 | 440.43 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 122184042) is (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-c1ncccn1)N1C2CCC1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is INBVGVYJGNXKID-BLDCVEFLSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-22(24,25)18-11-29-19(12-28-18)30-16-10-13-6-7-17(16)31(13)21(32)15-5-2-1-4-14(15)20-26-8-3-9-27-20/h1-5,8-9,11-13,16-17H,6-7,10H2,(H,29,30)/t13?,16-,17?/m1/s1.
What are the key properties of (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 440.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrimidin-2-ylphenyl)-[(2R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 122184042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).