magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide

C52H55BrCl2F2MgN4O5 — CID 158104805

About magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide

magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide (PubChem CID 158104805) has the molecular formula C52H55BrCl2F2MgN4O5 and a molecular weight of 1029.15 g/mol. Its IUPAC name is magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide.

Molecular Properties

• Compound Name: magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide
• PubChem CID: 158104805
• Molecular Formula: C52H55BrCl2F2MgN4O5
• Molecular Weight: 1029.15 g/mol
• Exact Mass: 1026.26
• IUPAC Name: magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide
• SMILES: COC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.COc1ccc(Cc2ccc(N3CCC[C@H]3C(C)(C)O)nc2)c(F)c1-c1cccc(Cl)c1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C26H28ClFN2O2.C25H24ClFN2O3.CH3.BrH.Mg/c1-26(2,31)22-8-5-13-30(22)23-12-9-17(16-29-23)14-19-10-11-21(32-3)24(25(19)28)18-6-4-7-20(27)15-18;1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2;;;/h4,6-7,9-12,15-16,22,31H,5,8,13-14H2,1-3H3;3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3;1H3;1H;/q;;-1;;+2/p-1/t22-;20-;;;/m00.../s1
• InChIKey: OJQJISKPEYWBNC-ULLTWGJYSA-M
• XLogP: 8.24
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.15
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide?

The IUPAC name of magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide (CID 158104805) is magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide.

What is the SMILES notation for magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide?

The canonical SMILES for magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide is COC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.COc1ccc(Cc2ccc(N3CCC[C@H]3C(C)(C)O)nc2)c(F)c1-c1cccc(Cl)c1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide?

The InChIKey is OJQJISKPEYWBNC-ULLTWGJYSA-M. The full InChI is InChI=1S/C26H28ClFN2O2.C25H24ClFN2O3.CH3.BrH.Mg/c1-26(2,31)22-8-5-13-30(22)23-12-9-17(16-29-23)14-19-10-11-21(32-3)24(25(19)28)18-6-4-7-20(27)15-18;1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2;;;/h4,6-7,9-12,15-16,22,31H,5,8,13-14H2,1-3H3;3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3;1H3;1H;/q;;-1;;+2/p-1/t22-;20-;;;/m00.../s1.

What are the key properties of magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide?

magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide has a molecular weight of 1029.15 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;2-[(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidin-2-yl]propan-2-ol;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;bromide is sourced from PubChem (CID 158104805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).