About 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole (PubChem CID 167337368) has the molecular formula C26H28N8O2S
and a molecular weight of 519.65 g/mol. Its IUPAC name is 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole.
Molecular Properties
| Compound Name | 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole |
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| PubChem CID | 167337368 |
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| Molecular Formula | C26H28N8O2S |
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| Molecular Weight | 519.65 g/mol |
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| Exact Mass | 519.22 |
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| IUPAC Name | 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole |
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| SMILES | [2H]C([2H])([2H])n1cc(-n2ncc3cc(C4(Cc5ccccc5)CCN(S(=O)(=O)c5cnn(C)n5)C4)c(C)cc32)cn1 |
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| InChI | InChI=1S/C26H28N8O2S/c1-19-11-24-21(14-29-34(24)22-15-27-31(2)17-22)12-23(19)26(13-20-7-5-4-6-8-20)9-10-33(18-26)37(35,36)25-16-28-32(3)30-25/h4-8,11-12,14-17H,9-10,13,18H2,1-3H3/i2D3 |
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| InChIKey | MNYCCFYGLJIKGD-BMSJAHLVSA-N |
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| XLogP | 2.77 |
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| TPSA | 103.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 519.65 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole?
The IUPAC name of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole (CID 167337368) is 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole.
What is the SMILES notation for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole?
The canonical SMILES for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole is [2H]C([2H])([2H])n1cc(-n2ncc3cc(C4(Cc5ccccc5)CCN(S(=O)(=O)c5cnn(C)n5)C4)c(C)cc32)cn1.
What is the InChIKey of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole?
The InChIKey is MNYCCFYGLJIKGD-BMSJAHLVSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-19-11-24-21(14-29-34(24)22-15-27-31(2)17-22)12-23(19)26(13-20-7-5-4-6-8-20)9-10-33(18-26)37(35,36)25-16-28-32(3)30-25/h4-8,11-12,14-17H,9-10,13,18H2,1-3H3/i2D3.
What are the key properties of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole?
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole has a molecular weight of 519.65 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole is sourced from PubChem (CID 167337368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).