Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid

C₄₅H₄₂Cl₃F₂N₆O₆- — CID 159841099

About Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid

Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid (PubChem CID 159841099) has the molecular formula C₄₅H₄₂Cl₃F₂N₆O₆- and a molecular weight of 907.22 g/mol. Its IUPAC name is azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid
• PubChem CID: 159841099
• Molecular Formula: C₄₅H₄₂Cl₃F₂N₆O₆-
• Molecular Weight: 907.22 g/mol
• Exact Mass: 905.22
• IUPAC Name: azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid
• SMILES: COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CC(C(=O)O)C3)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CNC1.[CH3-]
• InChI: InChI=1S/C22H19ClFN3O3.C18H13Cl2FN2O.C4H7NO2.CH3/c1-30-18-6-5-15(20(24)19(18)14-3-2-4-17(23)8-14)7-13-9-25-22(26-10-13)27-11-16(12-27)21(28)29;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;6-4(7)3-1-5-2-3;/h2-6,8-10,16H,7,11-12H2,1H3,(H,28,29);2-6,8-10H,7H2,1H3;3,5H,1-2H2,(H,6,7);1H3/q;;;-1
• InChIKey: NORMONYEWOIOLZ-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 159.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.22
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid?

The IUPAC name of Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid (CID 159841099) is azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid?

The canonical SMILES for Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid is COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CC(C(=O)O)C3)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CNC1.[CH3-].

What is the InChIKey of Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid?

The InChIKey is NORMONYEWOIOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3.C18H13Cl2FN2O.C4H7NO2.CH3/c1-30-18-6-5-15(20(24)19(18)14-3-2-4-17(23)8-14)7-13-9-25-22(26-10-13)27-11-16(12-27)21(28)29;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;6-4(7)3-1-5-2-3;/h2-6,8-10,16H,7,11-12H2,1H3,(H,28,29);2-6,8-10H,7H2,1H3;3,5H,1-2H2,(H,6,7);1H3/q;;;-1.

What are the key properties of Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid?

Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid has a molecular weight of 907.22 g/mol, XLogP of 8.99, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Azetidine-3-carboxylic acid;carbanide;2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159841099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159841099 — identifiers, structure, computed properties (public domain)

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