magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide

C90H85BBrCl2F9MgN4O15 — CID 159982961

About magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide

magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide (PubChem CID 159982961) has the molecular formula C90H85BBrCl2F9MgN4O15 and a molecular weight of 1819.59 g/mol. Its IUPAC name is magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide.

Molecular Properties

• Compound Name: magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide
• PubChem CID: 159982961
• Molecular Formula: C90H85BBrCl2F9MgN4O15
• Molecular Weight: 1819.59 g/mol
• Exact Mass: 1816.44
• IUPAC Name: magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide
• SMILES: CC1(C)OB(c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)OC1(C)C.COC(=O)c1cc(C(F)(F)F)cnc1Cl.COC(=O)c1cc(C)cnc1-c1ccc(C2(C(=O)Cc3ccc(F)cc3)COC2)cc1.Cc1cnc(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)c(C(C)(C)O)c1.O=C(O)c1cc(C(F)(F)F)cnc1Cl.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C26H26FNO3.C25H22FNO4.C23H26BFO4.C8H5ClF3NO2.C7H3ClF3NO2.CH3.BrH.Mg/c1-17-12-22(25(2,3)30)24(28-14-17)19-6-8-20(9-7-19)26(15-31-16-26)23(29)13-18-4-10-21(27)11-5-18;1-16-11-21(24(29)30-2)23(27-13-16)18-5-7-19(8-6-18)25(14-31-15-25)22(28)12-17-3-9-20(26)10-4-17;1-21(2)22(3,4)29-24(28-21)18-9-7-17(8-10-18)23(14-27-15-23)20(26)13-16-5-11-19(25)12-6-16;1-15-7(14)5-2-4(8(10,11)12)3-13-6(5)9;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11;;;/h4-12,14,30H,13,15-16H2,1-3H3;3-11,13H,12,14-15H2,1-2H3;5-12H,13-15H2,1-4H3;2-3H,1H3;1-2H,(H,13,14);1H3;1H;/q;;;;;-1;;+2/p-1
• InChIKey: ZKWQAKFKMXLWJH-UHFFFAOYSA-M
• XLogP: 13.84
• TPSA: 259.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.59
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide?

The IUPAC name of magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide (CID 159982961) is magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide.

What is the SMILES notation for magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide?

The canonical SMILES for magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide is CC1(C)OB(c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)OC1(C)C.COC(=O)c1cc(C(F)(F)F)cnc1Cl.COC(=O)c1cc(C)cnc1-c1ccc(C2(C(=O)Cc3ccc(F)cc3)COC2)cc1.Cc1cnc(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)c(C(C)(C)O)c1.O=C(O)c1cc(C(F)(F)F)cnc1Cl.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide?

The InChIKey is ZKWQAKFKMXLWJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26FNO3.C25H22FNO4.C23H26BFO4.C8H5ClF3NO2.C7H3ClF3NO2.CH3.BrH.Mg/c1-17-12-22(25(2,3)30)24(28-14-17)19-6-8-20(9-7-19)26(15-31-16-26)23(29)13-18-4-10-21(27)11-5-18;1-16-11-21(24(29)30-2)23(27-13-16)18-5-7-19(8-6-18)25(14-31-15-25)22(28)12-17-3-9-20(26)10-4-17;1-21(2)22(3,4)29-24(28-21)18-9-7-17(8-10-18)23(14-27-15-23)20(26)13-16-5-11-19(25)12-6-16;1-15-7(14)5-2-4(8(10,11)12)3-13-6(5)9;8-5-4(6(13)14)1-3(2-12-5)7(9,10)11;;;/h4-12,14,30H,13,15-16H2,1-3H3;3-11,13H,12,14-15H2,1-2H3;5-12H,13-15H2,1-4H3;2-3H,1H3;1-2H,(H,13,14);1H3;1H;/q;;;;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide?

magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide has a molecular weight of 1819.59 g/mol, XLogP of 13.84, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide is sourced from PubChem (CID 159982961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).