About 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270051) has the molecular formula C24H35F3N8O
and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one |
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| PubChem CID | 155270051 |
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| Molecular Formula | C24H35F3N8O |
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| Molecular Weight | 508.59 g/mol |
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| Exact Mass | 508.29 |
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| IUPAC Name | 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one |
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| SMILES | CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C)n2)CC1 |
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| InChI | InChI=1S/C24H35F3N8O/c1-3-33-13-8-18(9-14-33)35-16-20(17(2)32-35)30-23-29-15-19(24(25,26)27)22(31-23)28-10-6-12-34-11-5-4-7-21(34)36/h15-16,18H,3-14H2,1-2H3,(H2,28,29,30,31) |
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| InChIKey | IXVDFGZVDGPEGG-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 91.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.59 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270051) is 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCCC4=O)n3)c(C)n2)CC1.
What is the InChIKey of 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
The InChIKey is IXVDFGZVDGPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N8O/c1-3-33-13-8-18(9-14-33)35-16-20(17(2)32-35)30-23-29-15-19(24(25,26)27)22(31-23)28-10-6-12-34-11-5-4-7-21(34)36/h15-16,18H,3-14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one?
1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 508.59 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[1-(1-ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).