C113H121N39O21S6 — CID 162248023
6-(cyclopropanecarbonylamino)-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyridazin-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-[[5-(1-ethynylcyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)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 162248023) has the molecular formula C113H121N39O21S6 and a molecular weight of 2571.97 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyridazin-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-[[5-(1-ethynylcyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)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.
| Compound Name | 6-(cyclopropanecarbonylamino)-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyridazin-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-[[5-(1-ethynylcyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)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 | 162248023 |
| Molecular Formula | C113H121N39O21S6 |
| Molecular Weight | 2571.97 g/mol |
| Exact Mass | 2569.91 |
| IUPAC Name | 6-(cyclopropanecarbonylamino)-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyridazin-3-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide;6-[(6-cyclopropylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide;6-[[5-(1-ethynylcyclopropyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)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 |
| SMILES | [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nc(C)ccc1S(C)(=O)=O.[2H]C([2H])([2H])NC(=O)c1cnc(Nc2cc(C3CC3)ncn2)cc1Nc1ncccc1S(C)(=O)=O.[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ncccc1S(C)(=O)=O.[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)[C@@H]2CC23CC3)cc1Nc1ncccc1S(C)(=O)=O.[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C3(C#C)CC3)cn2)cc1Nc1ncccc1S(C)(=O)=O.[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C3CC3)nn2)cc1Nc1ncccc1S(C)(=O)=O |
| InChI | InChI=1S/C22H21N7O3S.C20H21N7O3S.C19H20N8O3S.C18H20N6O4S.C18H21N5O4S.C16H18N6O4S/c1-4-22(9-10-22)14-7-8-17(25-13-14)27-18-12-15(19(29-28-18)21(30)23-2)26-20-16(33(3,31)32)6-5-11-24-20;1-21-20(28)13-10-23-17(27-18-8-14(12-5-6-12)24-11-25-18)9-15(13)26-19-16(31(2,29)30)4-3-7-22-19;1-20-19(28)17-13(22-18-14(31(2,29)30)4-3-9-21-18)10-16(26-27-17)23-15-8-7-12(24-25-15)11-5-6-11;1-19-17(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;1-10-4-7-14(28(3,26)27)16(21-10)22-13-8-15(23-17(24)11-5-6-11)20-9-12(13)18(25)19-2;1-17-16(24)13-10(8-12(21-22-13)20-15(23)9-5-6-9)19-14-11(27(2,25)26)4-3-7-18-14/h1,5-8,11-13H,9-10H2,2-3H3,(H,23,30)(H2,24,25,26,27,28);3-4,7-12H,5-6H2,1-2H3,(H,21,28)(H2,22,23,24,25,26,27);3-4,7-11H,5-6H2,1-2H3,(H,20,28)(H2,21,22,23,25,26);3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,26)(H2,20,21,22,23,25);4,7-9,11H,5-6H2,1-3H3,(H,19,25)(H2,20,21,22,23,24);3-4,7-9H,5-6H2,1-2H3,(H,17,24)(H2,18,19,20,21,23)/t;;;10-;;/m...0../s1/i2D3;3*1D3;2D3;1D3 |
| InChIKey | ZXPLVEDWFMPXQW-DHPNXBGASA-N |
| XLogP | 9.85 |
| TPSA | 845.70 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2571.97 |
| LogP ≤ 5 | 9.85 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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