C145H185BCl2F3N9O41S3 — CID 160903436
4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(1-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)propanoic acid;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate (PubChem CID 160903436) has the molecular formula C145H185BCl2F3N9O41S3 and a molecular weight of 2945.01 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-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)propanoic acid;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate.
| Compound Name | 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(1-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)propanoic acid;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate |
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| PubChem CID | 160903436 |
| Molecular Formula | C145H185BCl2F3N9O41S3 |
| Molecular Weight | 2945.01 g/mol |
| Exact Mass | 2942.13 |
| IUPAC Name | 4-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(1-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-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-hydroxypropan-2-yloxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoic acid;2-(2-methoxy-4-methoxycarbonylphenoxy)propanoic acid;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate |
| SMILES | CC(O)(CN)c1cc2c(c(Cl)n1)OCC2(C)NS(=O)C(C)(C)C.COC(=O)c1ccc(OC(C)C(=O)O)c(OC)c1.COC(=O)c1ccc(OC(C)CO)c(OC)c1.COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)ccc1OC(C)CO.COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)ccc1OC(C)CO.COc1cc(C(=O)CCC(C)(O)c2cc3c(c(Cl)n2)OCC3(C)NS(=O)C(C)(C)C)ccc1OC(C)CO.COc1cc(C(=O)O)ccc1OC(C)CO.OB(O)c1ccc(F)cc1 |
| InChI | InChI=1S/C33H41FN2O7S.C29H33FN2O6.C27H37ClN2O7S.C15H24ClN3O3S.C12H14O6.C12H16O5.C11H14O5.C6H6BFO2/c1-20(18-37)43-26-13-10-22(16-27(26)41-7)25(38)14-15-33(6,39)28-17-24-30(29(35-28)21-8-11-23(34)12-9-21)42-19-32(24,5)36-44(40)31(2,3)4;1-17(15-33)38-23-10-7-19(13-24(23)36-4)22(34)11-12-29(3,35)25-14-21-27(37-16-28(21,2)31)26(32-25)18-5-8-20(30)9-6-18;1-16(14-31)37-20-9-8-17(12-21(20)35-7)19(32)10-11-27(6,33)22-13-18-23(24(28)29-22)36-15-26(18,5)30-38(34)25(2,3)4;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;1-7(11(13)14)18-9-5-4-8(12(15)17-3)6-10(9)16-2;1-8(7-13)17-10-5-4-9(12(14)16-3)6-11(10)15-2;1-7(6-12)16-9-4-3-8(11(13)14)5-10(9)15-2;8-6-3-1-5(2-4-6)7(9)10/h8-13,16-17,20,36-37,39H,14-15,18-19H2,1-7H3;5-10,13-14,17,33,35H,11-12,15-16,31H2,1-4H3;8-9,12-13,16,30-31,33H,10-11,14-15H2,1-7H3;6,19-20H,7-8,17H2,1-5H3;4-7H,1-3H3,(H,13,14);4-6,8,13H,7H2,1-3H3;3-5,7,12H,6H2,1-2H3,(H,13,14);1-4,9-10H |
| InChIKey | SPUUGACZKQUMDG-UHFFFAOYSA-N |
| XLogP | 18.11 |
| TPSA | 739.52 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2945.01 |
| LogP ≤ 5 | 18.11 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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