Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
C100H108B3Br2ClF9MgN7O19 — CID 159323886
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmagnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(C(F)(F)F)ncc1Br.COC(=O)c1cc(C)ncc1-c1ccc(C2(C(=O)Cc3ccc(F)cc3)COC2)cn1.Cc1cc(C(C)(C)O)c(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cn2)cn1.O=C(Cc1ccc(F)cc1)C1(c2ccc(Cl)nc2)COC1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C25H25FN2O3.C24H21FN2O4.C16H13ClFNO2.C14H17BF3NO4.C12H24B2O4.C8H5BrF3NO2.CH3.BrH.Mg/c1-16-10-21(24(2,3)30)20(13-27-16)22-9-6-18(12-28-22)25(14-31-15-25)23(29)11-17-4-7-19(26)8-5-17;1-15-9-19(23(29)30-2)20(12-26-15)21-8-5-17(11-27-21)24(13-31-14-24)22(28)10-16-3-6-18(25)7-4-16;17-15-6-3-12(8-19-15)16(9-21-10-16)14(20)7-11-1-4-13(18)5-2-11;1-12(2)13(3,4)23-15(22-12)9-7-19-10(14(16,17)18)6-8(9)11(20)21-5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-7(14)4-2-6(8(10,11)12)13-3-5(4)9;;;/h4-10,12-13,30H,11,14-15H2,1-3H3;3-9,11-12H,10,13-14H2,1-2H3;1-6,8H,7,9-10H2;6-7H,1-5H3;1-8H3;2-3H,1H3;1H3;1H;/q;;;;;;-1;;+2/p-1
InChIKeySKECLKCHOMVYDE-UHFFFAOYSA-M
MW2134.98 g/mol
LogP14.47
Rot. Bonds20
About Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (PubChem CID 159323886) has the molecular formula C100H108B3Br2ClF9MgN7O19 and a molecular weight of 2134.98 g/mol. Its IUPAC name is magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide.
Molecular Properties
| Compound Name | Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide |
|---|---|
| PubChem CID | 159323886 |
| Molecular Formula | C100H108B3Br2ClF9MgN7O19 |
| Molecular Weight | 2134.98 g/mol |
| Exact Mass | 2131.57 |
| IUPAC Name | magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide |
| SMILES | CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(C(F)(F)F)ncc1Br.COC(=O)c1cc(C)ncc1-c1ccc(C2(C(=O)Cc3ccc(F)cc3)COC2)cn1.Cc1cc(C(C)(C)O)c(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cn2)cn1.O=C(Cc1ccc(F)cc1)C1(c2ccc(Cl)nc2)COC1.[Br-].[CH3-].[Mg+2] |
| InChI | InChI=1S/C25H25FN2O3.C24H21FN2O4.C16H13ClFNO2.C14H17BF3NO4.C12H24B2O4.C8H5BrF3NO2.CH3.BrH.Mg/c1-16-10-21(24(2,3)30)20(13-27-16)22-9-6-18(12-28-22)25(14-31-15-25)23(29)11-17-4-7-19(26)8-5-17;1-15-9-19(23(29)30-2)20(12-26-15)21-8-5-17(11-27-21)24(13-31-14-24)22(28)10-16-3-6-18(25)7-4-16;17-15-6-3-12(8-19-15)16(9-21-10-16)14(20)7-11-1-4-13(18)5-2-11;1-12(2)13(3,4)23-15(22-12)9-7-19-10(14(16,17)18)6-8(9)11(20)21-5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-7(14)4-2-6(8(10,11)12)13-3-5(4)9;;;/h4-10,12-13,30H,11,14-15H2,1-3H3;3-9,11-12H,10,13-14H2,1-2H3;1-6,8H,7,9-10H2;6-7H,1-5H3;1-8H3;2-3H,1H3;1H3;1H;/q;;;;;;-1;;+2/p-1 |
| InChIKey | SKECLKCHOMVYDE-UHFFFAOYSA-M |
| XLogP | 14.47 |
| TPSA | 323.64 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2134.98 |
| LogP ≤ 5 | 14.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The IUPAC name of Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide (CID 159323886) is magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide.
What is the SMILES notation for Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The canonical SMILES for Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(C(F)(F)F)ncc1Br.COC(=O)c1cc(C)ncc1-c1ccc(C2(C(=O)Cc3ccc(F)cc3)COC2)cn1.Cc1cc(C(C)(C)O)c(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cn2)cn1.O=C(Cc1ccc(F)cc1)C1(c2ccc(Cl)nc2)COC1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
The InChIKey is SKECLKCHOMVYDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25FN2O3.C24H21FN2O4.C16H13ClFNO2.C14H17BF3NO4.C12H24B2O4.C8H5BrF3NO2.CH3.BrH.Mg/c1-16-10-21(24(2,3)30)20(13-27-16)22-9-6-18(12-28-22)25(14-31-15-25)23(29)11-17-4-7-19(26)8-5-17;1-15-9-19(23(29)30-2)20(12-26-15)21-8-5-17(11-27-21)24(13-31-14-24)22(28)10-16-3-6-18(25)7-4-16;17-15-6-3-12(8-19-15)16(9-21-10-16)14(20)7-11-1-4-13(18)5-2-11;1-12(2)13(3,4)23-15(22-12)9-7-19-10(14(16,17)18)6-8(9)11(20)21-5;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-7(14)4-2-6(8(10,11)12)13-3-5(4)9;;;/h4-10,12-13,30H,11,14-15H2,1-3H3;3-9,11-12H,10,13-14H2,1-2H3;1-6,8H,7,9-10H2;6-7H,1-5H3;1-8H3;2-3H,1H3;1H3;1H;/q;;;;;;-1;;+2/p-1.
What are the key properties of Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide?
Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide has a molecular weight of 2134.98 g/mol, XLogP of 14.47, 20 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide is sourced from PubChem (CID 159323886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159323886 — identifiers, structure, computed properties (public domain)
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