About 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620496) has the molecular formula C18H20N6O4S
and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
Molecular Properties
| Compound Name | 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide |
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| PubChem CID | 138620496 |
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| Molecular Formula | C18H20N6O4S |
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| Molecular Weight | 419.48 g/mol |
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| Exact Mass | 419.15 |
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| IUPAC Name | 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide |
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| SMILES | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2CC23CC3)cc1Nc1ncccc1S(C)(=O)=O |
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| InChI | InChI=1S/C18H20N6O4S/c1-19-17(26)14-11(21-15-12(29(2,27)28)4-3-7-20-15)8-13(23-24-14)22-16(25)10-9-18(10)5-6-18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/t10-/m0/s1/i1D3 |
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| InChIKey | VWIVBQZLVAGLMH-ASGODXDTSA-N |
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| XLogP | 1.12 |
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| TPSA | 143.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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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 | 419.48 |
| LogP ≤ 5 | 1.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620496) is 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2CC23CC3)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is VWIVBQZLVAGLMH-ASGODXDTSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-19-17(26)14-11(21-15-12(29(2,27)28)4-3-7-20-15)8-13(23-24-14)22-16(25)10-9-18(10)5-6-18/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,26)(H2,20,21,22,23,25)/t10-/m0/s1/i1D3.
What are the key properties of 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-pyridinyl)amino]-6-[[(2R)-spiro[2.2]pentane-2-carbonyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).