About methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate
methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate (PubChem CID 151235096) has the molecular formula C22H26N8O5S
and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate |
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| PubChem CID | 151235096 |
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| Molecular Formula | C22H26N8O5S |
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| Molecular Weight | 517.59 g/mol |
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| Exact Mass | 517.19 |
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| IUPAC Name | methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate |
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| SMILES | [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(=O)OC)cn2)cc1Nc1ncccc1S(C)(=O)=O |
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| InChI | InChI=1S/C22H26N8O5S/c1-22(2,28-21(32)35-4)13-8-9-16(25-12-13)27-17-11-14(18(30-29-17)20(31)23-3)26-19-15(36(5,33)34)7-6-10-24-19/h6-12H,1-5H3,(H,23,31)(H,28,32)(H2,24,25,26,27,29)/i3D3 |
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| InChIKey | NPCIXOFSFZVYAJ-HPRDVNIFSA-N |
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| XLogP | 2.11 |
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| TPSA | 177.19 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.59 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate (CID 151235096) is methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)NC(=O)OC)cn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
The InChIKey is NPCIXOFSFZVYAJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C22H26N8O5S/c1-22(2,28-21(32)35-4)13-8-9-16(25-12-13)27-17-11-14(18(30-29-17)20(31)23-3)26-19-15(36(5,33)34)7-6-10-24-19/h6-12H,1-5H3,(H,23,31)(H,28,32)(H2,24,25,26,27,29)/i3D3.
What are the key properties of methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate?
methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[6-[[5-[(3-methylsulfonyl-2-pyridinyl)amino]-6-(trideuteriomethylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 151235096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).