About 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 167337322) has the molecular formula C28H29N7O3S
and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one |
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| PubChem CID | 167337322 |
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| Molecular Formula | C28H29N7O3S |
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| Molecular Weight | 546.67 g/mol |
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| Exact Mass | 546.22 |
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| IUPAC Name | 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one |
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| SMILES | [2H]C([2H])([2H])n1ncc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)n1 |
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| InChI | InChI=1S/C28H29N7O3S/c1-20-13-25-22(16-30-35(25)23-9-10-27(36)32(2)18-23)14-24(20)28(15-21-7-5-4-6-8-21)11-12-34(19-28)39(37,38)26-17-29-33(3)31-26/h4-10,13-14,16-18H,11-12,15,19H2,1-3H3/i3D3 |
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| InChIKey | TYEIFYCWPYWRIZ-HPRDVNIFSA-N |
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| XLogP | 2.74 |
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| TPSA | 107.91 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.67 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 167337322) is 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is [2H]C([2H])([2H])n1ncc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)n1.
What is the InChIKey of 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is TYEIFYCWPYWRIZ-HPRDVNIFSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-20-13-25-22(16-30-35(25)23-9-10-27(36)32(2)18-23)14-24(20)28(15-21-7-5-4-6-8-21)11-12-34(19-28)39(37,38)26-17-29-33(3)31-26/h4-10,13-14,16-18H,11-12,15,19H2,1-3H3/i3D3.
What are the key properties of 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 546.67 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 167337322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).