About 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide
4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide (PubChem CID 166983159) has the molecular formula C26H34F2N8O2
and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide.
Molecular Properties
| Compound Name | 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide |
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| PubChem CID | 166983159 |
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| Molecular Formula | C26H34F2N8O2 |
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| Molecular Weight | 528.61 g/mol |
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| Exact Mass | 528.28 |
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| IUPAC Name | 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide |
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| SMILES | Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C(F)F)c1C(=O)NCCN(C)C |
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| InChI | InChI=1S/C26H34F2N8O2/c1-16-11-17(12-20(23(27)28)22(16)25(37)30-7-10-34(2)3)21-14-31-24(29)26(33-21)38-19-13-32-36(15-19)18-5-8-35(4)9-6-18/h11-15,18,23H,5-10H2,1-4H3,(H2,29,31)(H,30,37) |
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| InChIKey | QHSABWAIPWKHIJ-UHFFFAOYSA-N |
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| XLogP | 3.52 |
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| TPSA | 114.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.61 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide?
The IUPAC name of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide (CID 166983159) is 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide.
What is the SMILES notation for 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide?
The canonical SMILES for 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C(F)F)c1C(=O)NCCN(C)C.
What is the InChIKey of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide?
The InChIKey is QHSABWAIPWKHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N8O2/c1-16-11-17(12-20(23(27)28)22(16)25(37)30-7-10-34(2)3)21-14-31-24(29)26(33-21)38-19-13-32-36(15-19)18-5-8-35(4)9-6-18/h11-15,18,23H,5-10H2,1-4H3,(H2,29,31)(H,30,37).
What are the key properties of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide?
4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide has a molecular weight of 528.61 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-6-methylbenzamide is sourced from PubChem (CID 166983159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).