C113H166F3N19O18S4 — CID 162192645
N-(cyanomethyl)-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;3-(difluoromethoxy)-5-propan-2-ylpyridin-2-amine;N-[(dimethylamino)methyl]-2-methoxy-N-methyl-5-propan-2-ylpyridine-3-sulfonamide;N,N-dimethyl-1-(5-propan-2-yl-3-pyridinyl)methanesulfonamide;N-ethyl-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;N-ethyl-2-methyl-5-propan-2-ylpyridine-3-carboxamide;3-(2-fluoroethoxy)-5-propan-2-ylpyridine;2-methoxy-5-propan-2-yl-N-prop-2-ynylpyridine-3-carboxamide;3-methylsulfonyl-5-propan-2-ylpyridine;3-propan-2-yl-5-(propan-2-ylsulfonylmethyl)pyridine (PubChem CID 162192645) has the molecular formula C113H166F3N19O18S4 and a molecular weight of 2263.95 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;3-(difluoromethoxy)-5-propan-2-ylpyridin-2-amine;N-[(dimethylamino)methyl]-2-methoxy-N-methyl-5-propan-2-ylpyridine-3-sulfonamide;N,N-dimethyl-1-(5-propan-2-yl-3-pyridinyl)methanesulfonamide;N-ethyl-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;N-ethyl-2-methyl-5-propan-2-ylpyridine-3-carboxamide;3-(2-fluoroethoxy)-5-propan-2-ylpyridine;2-methoxy-5-propan-2-yl-N-prop-2-ynylpyridine-3-carboxamide;3-methylsulfonyl-5-propan-2-ylpyridine;3-propan-2-yl-5-(propan-2-ylsulfonylmethyl)pyridine.
| Compound Name | N-(cyanomethyl)-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;3-(difluoromethoxy)-5-propan-2-ylpyridin-2-amine;N-[(dimethylamino)methyl]-2-methoxy-N-methyl-5-propan-2-ylpyridine-3-sulfonamide;N,N-dimethyl-1-(5-propan-2-yl-3-pyridinyl)methanesulfonamide;N-ethyl-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;N-ethyl-2-methyl-5-propan-2-ylpyridine-3-carboxamide;3-(2-fluoroethoxy)-5-propan-2-ylpyridine;2-methoxy-5-propan-2-yl-N-prop-2-ynylpyridine-3-carboxamide;3-methylsulfonyl-5-propan-2-ylpyridine;3-propan-2-yl-5-(propan-2-ylsulfonylmethyl)pyridine |
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| PubChem CID | 162192645 |
| Molecular Formula | C113H166F3N19O18S4 |
| Molecular Weight | 2263.95 g/mol |
| Exact Mass | 2262.15 |
| IUPAC Name | N-(cyanomethyl)-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;3-(difluoromethoxy)-5-propan-2-ylpyridin-2-amine;N-[(dimethylamino)methyl]-2-methoxy-N-methyl-5-propan-2-ylpyridine-3-sulfonamide;N,N-dimethyl-1-(5-propan-2-yl-3-pyridinyl)methanesulfonamide;N-ethyl-2-methoxy-5-propan-2-ylpyridine-3-carboxamide;N-ethyl-2-methyl-5-propan-2-ylpyridine-3-carboxamide;3-(2-fluoroethoxy)-5-propan-2-ylpyridine;2-methoxy-5-propan-2-yl-N-prop-2-ynylpyridine-3-carboxamide;3-methylsulfonyl-5-propan-2-ylpyridine;3-propan-2-yl-5-(propan-2-ylsulfonylmethyl)pyridine |
| SMILES | C#CCNC(=O)c1cc(C(C)C)cnc1OC.CC(C)c1cnc(N)c(OC(F)F)c1.CC(C)c1cncc(CS(=O)(=O)C(C)C)c1.CC(C)c1cncc(CS(=O)(=O)N(C)C)c1.CC(C)c1cncc(OCCF)c1.CC(C)c1cncc(S(C)(=O)=O)c1.CCNC(=O)c1cc(C(C)C)cnc1C.CCNC(=O)c1cc(C(C)C)cnc1OC.COc1ncc(C(C)C)cc1C(=O)NCC#N.COc1ncc(C(C)C)cc1S(=O)(=O)N(C)CN(C)C |
| InChI | InChI=1S/C13H23N3O3S.C13H16N2O2.C12H15N3O2.C12H18N2O2.C12H18N2O.C12H19NO2S.C11H18N2O2S.C10H14FNO.C9H12F2N2O.C9H13NO2S/c1-10(2)11-7-12(13(19-6)14-8-11)20(17,18)16(5)9-15(3)4;1-5-6-14-12(16)11-7-10(9(2)3)8-15-13(11)17-4;1-8(2)9-6-10(11(16)14-5-4-13)12(17-3)15-7-9;1-5-13-11(15)10-6-9(8(2)3)7-14-12(10)16-4;1-5-13-12(15)11-6-10(8(2)3)7-14-9(11)4;1-9(2)12-5-11(6-13-7-12)8-16(14,15)10(3)4;1-9(2)11-5-10(6-12-7-11)8-16(14,15)13(3)4;1-8(2)9-5-10(7-12-6-9)13-4-3-11;1-5(2)6-3-7(14-9(10)11)8(12)13-4-6;1-7(2)8-4-9(6-10-5-8)13(3,11)12/h7-8,10H,9H2,1-6H3;1,7-9H,6H2,2-4H3,(H,14,16);6-8H,5H2,1-3H3,(H,14,16);6-8H,5H2,1-4H3,(H,13,15);6-8H,5H2,1-4H3,(H,13,15);5-7,9-10H,8H2,1-4H3;5-7,9H,8H2,1-4H3;5-8H,3-4H2,1-2H3;3-5,9H,1-2H3,(H2,12,13);4-7H,1-3H3 |
| InChIKey | ZQNBWXOUHSUFIW-UHFFFAOYSA-N |
| XLogP | 19.30 |
| TPSA | 496.77 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 157 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2263.95 |
| LogP ≤ 5 | 19.30 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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