About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 123825615) has the molecular formula C24H26ClF3N6O
and a molecular weight of 506.96 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone |
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| PubChem CID | 123825615 |
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| Molecular Formula | C24H26ClF3N6O |
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| Molecular Weight | 506.96 g/mol |
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| Exact Mass | 506.18 |
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| IUPAC Name | [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone |
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| SMILES | Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3C(F)(F)F)cc2nc1N1CCC(N)C1 |
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| InChI | InChI=1S/C24H26ClF3N6O/c1-14-12-34-21(30-22(14)32-9-7-16(29)13-32)11-19(31-34)20-4-2-3-8-33(20)23(35)17-10-15(25)5-6-18(17)24(26,27)28/h5-6,10-12,16,20H,2-4,7-9,13,29H2,1H3 |
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| InChIKey | BDRRVSQMUFLWQE-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 79.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.96 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone (CID 123825615) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3C(F)(F)F)cc2nc1N1CCC(N)C1.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is BDRRVSQMUFLWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O/c1-14-12-34-21(30-22(14)32-9-7-16(29)13-32)11-19(31-34)20-4-2-3-8-33(20)23(35)17-10-15(25)5-6-18(17)24(26,27)28/h5-6,10-12,16,20H,2-4,7-9,13,29H2,1H3.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 506.96 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 123825615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).