About 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385533) has the molecular formula C20H24F4N6O2
and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
Molecular Properties
| Compound Name | 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile |
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| PubChem CID | 165385533 |
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| Molecular Formula | C20H24F4N6O2 |
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| Molecular Weight | 456.44 g/mol |
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| Exact Mass | 456.19 |
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| IUPAC Name | 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile |
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| SMILES | Cc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(O)(C(F)(F)F)CC2)n1 |
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| InChI | InChI=1S/C20H24F4N6O2/c1-12-15(9-30(29-12)18(2,3)11-25)27-17-26-8-14(21)16(28-17)32-10-13-4-6-19(31,7-5-13)20(22,23)24/h8-9,13,31H,4-7,10H2,1-3H3,(H,26,27,28) |
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| InChIKey | KEESXZYCCCZETD-UHFFFAOYSA-N |
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| XLogP | 3.99 |
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| TPSA | 108.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 456.44 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385533) is 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(O)(C(F)(F)F)CC2)n1.
What is the InChIKey of 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is KEESXZYCCCZETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N6O2/c1-12-15(9-30(29-12)18(2,3)11-25)27-17-26-8-14(21)16(28-17)32-10-13-4-6-19(31,7-5-13)20(22,23)24/h8-9,13,31H,4-7,10H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 456.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).