[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid

C₃₄H₂₀BCl₂F₈N₁₁O₄ — CID 160519887

About [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid

[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 160519887) has the molecular formula C₃₄H₂₀BCl₂F₈N₁₁O₄ and a molecular weight of 880.31 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
• PubChem CID: 160519887
• Molecular Formula: C₃₄H₂₀BCl₂F₈N₁₁O₄
• Molecular Weight: 880.31 g/mol
• Exact Mass: 879.10
• IUPAC Name: [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1.OB(O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1-n1ccc(C(F)(F)F)n1
• InChI: InChI=1S/C20H11ClF4N6O2.C14H9BClF4N5O2/c21-12-8-10(4-5-13(12)22)27-19-26-9-11(14-2-1-3-15(28-14)18(32)33)17(29-19)31-7-6-16(30-31)20(23,24)25;16-9-5-7(1-2-10(9)17)22-13-21-6-8(15(26)27)12(23-13)25-4-3-11(24-25)14(18,19)20/h1-9H,(H,32,33)(H,26,27,29);1-6,26-27H,(H,21,22,23)
• InChIKey: QUDDLPWADJYUNV-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 201.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.31
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?

The IUPAC name of [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (CID 160519887) is [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?

The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1.OB(O)c1cnc(Nc2ccc(F)c(Cl)c2)nc1-n1ccc(C(F)(F)F)n1.

What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?

The InChIKey is QUDDLPWADJYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N6O2.C14H9BClF4N5O2/c21-12-8-10(4-5-13(12)22)27-19-26-9-11(14-2-1-3-15(28-14)18(32)33)17(29-19)31-7-6-16(30-31)20(23,24)25;16-9-5-7(1-2-10(9)17)22-13-21-6-8(15(26)27)12(23-13)25-4-3-11(24-25)14(18,19)20/h1-9H,(H,32,33)(H,26,27,29);1-6,26-27H,(H,21,22,23).

What are the key properties of [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?

[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 880.31 g/mol, XLogP of 6.87, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]boronic acid;6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 160519887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160519887 — identifiers, structure, computed properties (public domain)

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