C168H221BCl2F3N9O47S3 — CID 157438950
4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]pentan-1-one;N-[5-(1-amino-2-hydroxypropan-2-yl)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[7-chloro-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;(4-fluorophenyl)boronic acid;N-[7-(4-fluorophenyl)-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)-2-methylpropanoic acid;methyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoate;methyl 3-methoxy-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 157438950) has the molecular formula C168H221BCl2F3N9O47S3 and a molecular weight of 3353.54 g/mol. Its IUPAC name is 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]pentan-1-one;N-[5-(1-amino-2-hydroxypropan-2-yl)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[7-chloro-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;(4-fluorophenyl)boronic acid;N-[7-(4-fluorophenyl)-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)-2-methylpropanoic acid;methyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoate;methyl 3-methoxy-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate.
| Compound Name | 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]pentan-1-one;N-[5-(1-amino-2-hydroxypropan-2-yl)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[7-chloro-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;(4-fluorophenyl)boronic acid;N-[7-(4-fluorophenyl)-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)-2-methylpropanoic acid;methyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoate;methyl 3-methoxy-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate |
|---|---|
| PubChem CID | 157438950 |
| Molecular Formula | C168H221BCl2F3N9O47S3 |
| Molecular Weight | 3353.54 g/mol |
| Exact Mass | 3350.38 |
| IUPAC Name | 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]pentan-1-one;N-[5-(1-amino-2-hydroxypropan-2-yl)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;N-[7-chloro-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;(4-fluorophenyl)boronic acid;N-[7-(4-fluorophenyl)-5-[2-hydroxy-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)-2-methylpropanoic acid;methyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methoxybenzoate;methyl 3-methoxy-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate |
| SMILES | CC(O)(CN)c1cc2c(c(Cl)n1)OCC2(C)NS(=O)C(C)(C)C.COC(=O)c1ccc(OC(C)(C)C(=O)O)c(OC)c1.COC(=O)c1ccc(OC(C)(C)C(=O)OC(C)(C)C)c(OC)c1.COC(=O)c1ccc(OC(C)(C)CO)c(OC)c1.COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)ccc1OC(C)(C)CO.COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)ccc1OC(C)(C)CO.COc1cc(C(=O)CCC(C)(O)c2cc3c(c(Cl)n2)OCC3(C)NS(=O)C(C)(C)C)ccc1OC(C)(C)CO.COc1cc(C(=O)O)ccc1OC(C)(C)CO.OB(O)c1ccc(F)cc1 |
| InChI | InChI=1S/C34H43FN2O7S.C30H35FN2O6.C28H39ClN2O7S.C17H24O6.C15H24ClN3O3S.C13H16O6.C13H18O5.C12H16O5.C6H6BFO2/c1-31(2,3)45(41)37-33(6)20-43-30-24(33)18-28(36-29(30)21-9-12-23(35)13-10-21)34(7,40)16-15-25(39)22-11-14-26(27(17-22)42-8)44-32(4,5)19-38;1-28(2,16-34)39-23-11-8-19(14-24(23)37-5)22(35)12-13-30(4,36)25-15-21-27(38-17-29(21,3)32)26(33-25)18-6-9-20(31)10-7-18;1-25(2,3)39(35)31-27(6)16-37-23-18(27)14-22(30-24(23)29)28(7,34)12-11-19(33)17-9-10-20(21(13-17)36-8)38-26(4,5)15-32;1-16(2,3)23-15(19)17(4,5)22-12-9-8-11(14(18)21-7)10-13(12)20-6;1-13(2,3)23(21)19-14(4)8-22-11-9(14)6-10(18-12(11)16)15(5,20)7-17;1-13(2,12(15)16)19-9-6-5-8(11(14)18-4)7-10(9)17-3;1-13(2,8-14)18-10-6-5-9(12(15)17-4)7-11(10)16-3;1-12(2,7-13)17-9-5-4-8(11(14)15)6-10(9)16-3;8-6-3-1-5(2-4-6)7(9)10/h9-14,17-18,37-38,40H,15-16,19-20H2,1-8H3;6-11,14-15,34,36H,12-13,16-17,32H2,1-5H3;9-10,13-14,31-32,34H,11-12,15-16H2,1-8H3;8-10H,1-7H3;6,19-20H,7-8,17H2,1-5H3;5-7H,1-4H3,(H,15,16);5-7,14H,8H2,1-4H3;4-6,13H,7H2,1-3H3,(H,14,15);1-4,9-10H |
| InChIKey | BRLALWDVRSCONS-UHFFFAOYSA-N |
| XLogP | 23.43 |
| TPSA | 810.58 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 233 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3353.54 |
| LogP ≤ 5 | 23.43 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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