About 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385520) has the molecular formula C20H24ClF3N6O
and a molecular weight of 456.90 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
Molecular Properties
| Compound Name | 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile |
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| PubChem CID | 165385520 |
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| Molecular Formula | C20H24ClF3N6O |
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| Molecular Weight | 456.90 g/mol |
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| Exact Mass | 456.17 |
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| IUPAC Name | 2-[4-[[5-chloro-4-[[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(Cl)c(OCC2CCC(C(F)(F)F)CC2)n1 |
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| InChI | InChI=1S/C20H24ClF3N6O/c1-12-16(9-30(29-12)19(2,3)11-25)27-18-26-8-15(21)17(28-18)31-10-13-4-6-14(7-5-13)20(22,23)24/h8-9,13-14H,4-7,10H2,1-3H3,(H,26,27,28) |
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| InChIKey | ZXLJTRGOGLNOIE-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 88.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.90 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385520) is 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is ZXLJTRGOGLNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N6O/c1-12-16(9-30(29-12)19(2,3)11-25)27-18-26-8-15(21)17(28-18)31-10-13-4-6-14(7-5-13)20(22,23)24/h8-9,13-14H,4-7,10H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 456.90 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).