C157H158ClF18N39O29 — CID 160941884
N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(4-chlorophenyl)methyl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-(2-propoxypyrimidin-5-yl)pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-[2-(trifluoromethoxy)ethoxy]pyrimidin-5-yl]pyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-1-oxidopyridin-1-ium-3-yl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide (PubChem CID 160941884) has the molecular formula C157H158ClF18N39O29 and a molecular weight of 3432.65 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(4-chlorophenyl)methyl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-(2-propoxypyrimidin-5-yl)pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-[2-(trifluoromethoxy)ethoxy]pyrimidin-5-yl]pyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-1-oxidopyridin-1-ium-3-yl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide.
| Compound Name | N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(4-chlorophenyl)methyl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-(2-propoxypyrimidin-5-yl)pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-[2-(trifluoromethoxy)ethoxy]pyrimidin-5-yl]pyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-1-oxidopyridin-1-ium-3-yl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide |
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| PubChem CID | 160941884 |
| Molecular Formula | C157H158ClF18N39O29 |
| Molecular Weight | 3432.65 g/mol |
| Exact Mass | 3430.15 |
| IUPAC Name | N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(4-chlorophenyl)methyl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-(2-propoxypyrimidin-5-yl)pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-1-yl]acetamide;N-cyclobutyl-2-[6-oxo-3-[2-[2-(trifluoromethoxy)ethoxy]pyrimidin-5-yl]pyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-1-oxidopyridin-1-ium-3-yl]-6-oxopyridazin-1-yl]-N-ethylacetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide |
| SMILES | CCCOc1ncc(-c2ccc(=O)n(CC(=O)NC3CCC3)n2)cn1.CCNC(=O)Cn1nc(-c2ccc(OC(F)F)[n+]([O-])c2)ccc1=O.CC[C@@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.CC[C@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.Cc1ccccc1CNC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.O=C(Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O)NC1(c2ccccc2)CCC1.O=C(Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O)NCc1ccc(Cl)cc1.O=C(Cn1nc(-c2cnc(OCC(F)(F)F)nc2)ccc1=O)NC1CCC1.O=C(Cn1nc(-c2cnc(OCCOC(F)(F)F)nc2)ccc1=O)NC1CCC1 |
| InChI | InChI=1S/C22H20F2N4O3.C20H18F2N4O3.C19H15ClF2N4O3.C17H18F3N5O4.C17H21N5O3.C16H16F3N5O3.2C16H18F2N4O3.C14H14F2N4O4/c23-21(24)31-19-9-7-15(13-25-19)17-8-10-20(30)28(27-17)14-18(29)26-22(11-4-12-22)16-5-2-1-3-6-16;1-13-4-2-3-5-14(13)10-23-17(27)12-26-19(28)9-7-16(25-26)15-6-8-18(24-11-15)29-20(21)22;20-14-4-1-12(2-5-14)9-23-16(27)11-26-18(28)8-6-15(25-26)13-3-7-17(24-10-13)29-19(21)22;18-17(19,20)29-7-6-28-16-21-8-11(9-22-16)13-4-5-15(27)25(24-13)10-14(26)23-12-2-1-3-12;1-2-8-25-17-18-9-12(10-19-17)14-6-7-16(24)22(21-14)11-15(23)20-13-4-3-5-13;17-16(18,19)9-27-15-20-6-10(7-21-15)12-4-5-14(26)24(23-12)8-13(25)22-11-2-1-3-11;2*1-3-10(2)20-13(23)9-22-15(24)7-5-12(21-22)11-4-6-14(19-8-11)25-16(17)18;1-2-17-11(21)8-19-12(22)5-4-10(18-19)9-3-6-13(20(23)7-9)24-14(15)16/h1-3,5-10,13,21H,4,11-12,14H2,(H,26,29);2-9,11,20H,10,12H2,1H3,(H,23,27);1-8,10,19H,9,11H2,(H,23,27);4-5,8-9,12H,1-3,6-7,10H2,(H,23,26);6-7,9-10,13H,2-5,8,11H2,1H3,(H,20,23);4-7,11H,1-3,8-9H2,(H,22,25);2*4-8,10,16H,3,9H2,1-2H3,(H,20,23);3-7,14H,2,8H2,1H3,(H,17,21)/t;;;;;;2*10-;/m......10./s1 |
| InChIKey | SUPOSPNBCKBKMF-ZRRJOWSQSA-N |
| XLogP | 16.19 |
| TPSA | 836.94 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 244 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3432.65 |
| LogP ≤ 5 | 16.19 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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