About 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620525) has the molecular formula C17H16F2N8O3S
and a molecular weight of 453.45 g/mol. Its IUPAC name is 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide |
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| PubChem CID | 138620525 |
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| Molecular Formula | C17H16F2N8O3S |
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| Molecular Weight | 453.45 g/mol |
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| Exact Mass | 453.12 |
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| IUPAC Name | 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide |
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| SMILES | [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(F)F)nn2)cc1Nc1ncccc1S(C)(=O)=O |
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| InChI | InChI=1S/C17H16F2N8O3S/c1-20-17(28)14-10(22-16-11(31(2,29)30)4-3-7-21-16)8-13(26-27-14)23-12-6-5-9(15(18)19)24-25-12/h3-8,15H,1-2H3,(H,20,28)(H2,21,22,23,25,26)/i1D3 |
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| InChIKey | XRDBLQZSLOBYLL-FIBGUPNXSA-N |
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| XLogP | 1.85 |
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| TPSA | 151.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 453.45 |
| LogP ≤ 5 | 1.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620525) is 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(F)F)nn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is XRDBLQZSLOBYLL-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H16F2N8O3S/c1-20-17(28)14-10(22-16-11(31(2,29)30)4-3-7-21-16)8-13(26-27-14)23-12-6-5-9(15(18)19)24-25-12/h3-8,15H,1-2H3,(H,20,28)(H2,21,22,23,25,26)/i1D3.
What are the key properties of 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(difluoromethyl)pyridazin-3-yl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).