About 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide
2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 46945345) has the molecular formula C24H22BrF3N6O3S
and a molecular weight of 611.44 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide |
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| PubChem CID | 46945345 |
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| Molecular Formula | C24H22BrF3N6O3S |
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| Molecular Weight | 611.44 g/mol |
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| Exact Mass | 610.06 |
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| IUPAC Name | 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide |
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| SMILES | Nc1c(Br)c(C2CCC(CC(=O)NS(=O)(=O)C(F)(F)F)CC2)nc2c(-c3cnc4ccccc4c3)cnn12 |
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| InChI | InChI=1S/C24H22BrF3N6O3S/c25-20-21(14-7-5-13(6-8-14)9-19(35)33-38(36,37)24(26,27)28)32-23-17(12-31-34(23)22(20)29)16-10-15-3-1-2-4-18(15)30-11-16/h1-4,10-14H,5-9,29H2,(H,33,35) |
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| InChIKey | BXLHAIXQYPDVSX-UHFFFAOYSA-N |
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| XLogP | 4.92 |
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| TPSA | 132.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 611.44 |
| LogP ≤ 5 | 4.92 |
| 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-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide (CID 46945345) is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide is Nc1c(Br)c(C2CCC(CC(=O)NS(=O)(=O)C(F)(F)F)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is BXLHAIXQYPDVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N6O3S/c25-20-21(14-7-5-13(6-8-14)9-19(35)33-38(36,37)24(26,27)28)32-23-17(12-31-34(23)22(20)29)16-10-15-3-1-2-4-18(15)30-11-16/h1-4,10-14H,5-9,29H2,(H,33,35).
What are the key properties of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide?
2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 611.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 46945345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).