C110H135BBr2Cl4N16O28 — CID 158809854
3-bromo-2,6-dichloropyridine;tert-butyl 3-[[6-amino-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid (PubChem CID 158809854) has the molecular formula C110H135BBr2Cl4N16O28 and a molecular weight of 2441.81 g/mol. Its IUPAC name is 3-bromo-2,6-dichloropyridine;tert-butyl 3-[[6-amino-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid.
| Compound Name | 3-bromo-2,6-dichloropyridine;tert-butyl 3-[[6-amino-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid |
|---|---|
| PubChem CID | 158809854 |
| Molecular Formula | C110H135BBr2Cl4N16O28 |
| Molecular Weight | 2441.81 g/mol |
| Exact Mass | 2436.68 |
| IUPAC Name | 3-bromo-2,6-dichloropyridine;tert-butyl 3-[[6-amino-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;tert-butyl 3-[(3-bromo-6-chloro-2-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-[[6-chloro-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate;bis(tert-butyl 3-[[6-(cyclopropanecarbonylamino)-3-(furan-3-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate);tert-butyl 3-hydroxyazetidine-1-carboxylate;cyclopropanecarboxamide;furan-3-ylboronic acid |
| SMILES | CC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(Cl)ccc2Br)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(N)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.CC(C)(C)OC(=O)N1CC(Oc2nc(NC(=O)C3CC3)ccc2-c2ccoc2)C1.Clc1ccc(Br)c(Cl)n1.NC(=O)C1CC1.OB(O)c1ccoc1 |
| InChI | InChI=1S/2C21H25N3O5.C17H19ClN2O4.C17H21N3O4.C13H16BrClN2O3.C8H15NO3.C5H2BrCl2N.C4H5BO3.C4H7NO/c2*1-21(2,3)29-20(26)24-10-15(11-24)28-19-16(14-8-9-27-12-14)6-7-17(23-19)22-18(25)13-4-5-13;2*1-17(2,3)24-16(21)20-8-12(9-20)23-15-13(4-5-14(18)19-15)11-6-7-22-10-11;1-13(2,3)20-12(18)17-6-8(7-17)19-11-9(14)4-5-10(15)16-11;1-8(2,3)12-7(11)9-4-6(10)5-9;6-3-1-2-4(7)9-5(3)8;6-5(7)4-1-2-8-3-4;5-4(6)3-1-2-3/h2*6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,22,23,25);4-7,10,12H,8-9H2,1-3H3;4-7,10,12H,8-9H2,1-3H3,(H2,18,19);4-5,8H,6-7H2,1-3H3;6,10H,4-5H2,1-3H3;1-2H;1-3,6-7H;3H,1-2H2,(H2,5,6) |
| InChIKey | IUNRLLSKRKJMMP-UHFFFAOYSA-N |
| XLogP | 20.38 |
| TPSA | 554.43 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2441.81 |
| LogP ≤ 5 | 20.38 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 35 |
| 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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