C121H128N36O12S5 — CID 159573683
5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 159573683) has the molecular formula C121H128N36O12S5 and a molecular weight of 2438.93 g/mol. Its IUPAC name is 5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
| Compound Name | 5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide |
|---|---|
| PubChem CID | 159573683 |
| Molecular Formula | C121H128N36O12S5 |
| Molecular Weight | 2438.93 g/mol |
| Exact Mass | 2436.91 |
| IUPAC Name | 5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide |
| SMILES | C=S(C)(=O)Nc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN(C)C)c4)cc23)cn1.C=S(C)(=O)Nc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)cn1.C=S(C)(=O)Nc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1.C=S(C)(=O)Nc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(NC(=O)C5CC5)c4)cc23)cn1.C=S(C)(=O)Nc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(NC(=O)N(C)C)c4)cc23)cn1 |
| InChI | InChI=1S/C26H29N7O2S.C25H27N7O2S.C24H23N7O3S.C23H24N8O3S.C23H25N7O2S/c1-36(2,35)32-24-9-7-21(16-28-24)29-26(34)25-22-13-19(6-8-23(22)30-31-25)20-12-18(14-27-15-20)17-33-10-4-3-5-11-33;1-35(2,34)31-23-8-6-20(15-27-23)28-25(33)24-21-12-18(5-7-22(21)29-30-24)19-11-17(13-26-14-19)16-32-9-3-4-10-32;1-35(2,34)31-21-8-6-17(13-26-21)27-24(33)22-19-10-15(5-7-20(19)29-30-22)16-9-18(12-25-11-16)28-23(32)14-3-4-14;1-31(2)23(33)27-17-9-15(11-24-12-17)14-5-7-19-18(10-14)21(29-28-19)22(32)26-16-6-8-20(25-13-16)30-35(3,4)34;1-30(2)14-15-9-17(12-24-11-15)16-5-7-20-19(10-16)22(28-27-20)23(31)26-18-6-8-21(25-13-18)29-33(3,4)32/h6-9,12-16H,1,3-5,10-11,17H2,2H3,(H,29,34)(H,30,31)(H,28,32,35);5-8,11-15H,1,3-4,9-10,16H2,2H3,(H,28,33)(H,29,30)(H,27,31,34);5-14H,1,3-4H2,2H3,(H,27,33)(H,28,32)(H,29,30)(H,26,31,34);5-13H,3H2,1-2,4H3,(H,26,32)(H,27,33)(H,28,29)(H,25,30,34);5-13H,3,14H2,1-2,4H3,(H,26,31)(H,27,28)(H,25,29,32) |
| InChIKey | MIDCYSHKLKJFKF-UHFFFAOYSA-N |
| XLogP | 16.81 |
| TPSA | 634.46 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 174 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2438.93 |
| LogP ≤ 5 | 16.81 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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