C99H67B2BrF18I2N12O6 — CID 162064683
3-bromopyrazolo[1,5-a]pyridine;(2,3-difluorophenyl)boronic acid;bis(3-(2,3-difluorophenyl)-7-iodopyrazolo[1,5-a]pyridine);3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridine;5-[3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 162064683) has the molecular formula C99H67B2BrF18I2N12O6 and a molecular weight of 2218.00 g/mol. Its IUPAC name is 3-bromopyrazolo[1,5-a]pyridine;(2,3-difluorophenyl)boronic acid;bis(3-(2,3-difluorophenyl)-7-iodopyrazolo[1,5-a]pyridine);3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridine;5-[3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide.
| Compound Name | 3-bromopyrazolo[1,5-a]pyridine;(2,3-difluorophenyl)boronic acid;bis(3-(2,3-difluorophenyl)-7-iodopyrazolo[1,5-a]pyridine);3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridine;5-[3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide |
|---|---|
| PubChem CID | 162064683 |
| Molecular Formula | C99H67B2BrF18I2N12O6 |
| Molecular Weight | 2218.00 g/mol |
| Exact Mass | 2216.25 |
| IUPAC Name | 3-bromopyrazolo[1,5-a]pyridine;(2,3-difluorophenyl)boronic acid;bis(3-(2,3-difluorophenyl)-7-iodopyrazolo[1,5-a]pyridine);3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridine;5-[3-(2,3-difluorophenyl)pyrazolo[1,5-a]pyridin-7-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide |
| SMILES | Brc1cnn2ccccc12.CC1(C)OB(c2ccc(C(F)(F)F)c(C(=O)Nc3ccc(F)cc3)c2)OC1(C)C.Fc1cccc(-c2cnn3c(I)cccc23)c1F.Fc1cccc(-c2cnn3c(I)cccc23)c1F.Fc1cccc(-c2cnn3ccccc23)c1F.O=C(Nc1ccc(F)cc1)c1cc(-c2cccc3c(-c4cccc(F)c4F)cnn23)ccc1C(F)(F)F.OB(O)c1cccc(F)c1F |
| InChI | InChI=1S/C27H15F6N3O.C20H20BF4NO3.2C13H7F2IN2.C13H8F2N2.C7H5BrN2.C6H5BF2O2/c28-16-8-10-17(11-9-16)35-26(37)19-13-15(7-12-21(19)27(31,32)33)23-5-2-6-24-20(14-34-36(23)24)18-3-1-4-22(29)25(18)30;1-18(2)19(3,4)29-21(28-18)12-5-10-16(20(23,24)25)15(11-12)17(27)26-14-8-6-13(22)7-9-14;2*14-10-4-1-3-8(13(10)15)9-7-17-18-11(9)5-2-6-12(18)16;14-11-5-3-4-9(13(11)15)10-8-16-17-7-2-1-6-12(10)17;8-6-5-9-10-4-2-1-3-7(6)10;8-5-3-1-2-4(6(5)9)7(10)11/h1-14H,(H,35,37);5-11H,1-4H3,(H,26,27);2*1-7H;1-8H;1-5H;1-3,10-11H |
| InChIKey | ZAHMKAJFHJDKJD-UHFFFAOYSA-N |
| XLogP | 24.54 |
| TPSA | 203.62 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 140 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2218.00 |
| LogP ≤ 5 | 24.54 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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