6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

C₂₅H₂₆BF₇N₆O₂ — CID 159438237

About 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine

6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (PubChem CID 159438237) has the molecular formula C₂₅H₂₆BF₇N₆O₂ and a molecular weight of 586.32 g/mol. Its IUPAC name is 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
• PubChem CID: 159438237
• Molecular Formula: C₂₅H₂₆BF₇N₆O₂
• Molecular Weight: 586.32 g/mol
• Exact Mass: 586.21
• IUPAC Name: 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
• SMILES: C.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B(O)O)cc1C(F)(F)F.Nc1cccc(F)n1
• InChI: InChI=1S/C12H10F3N3.C7H7BF3NO2.C5H5FN2.CH4/c1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-4-6(7(9,10)11)2-5(3-12-4)8(13)14;6-4-2-1-3-5(7)8-4;/h2-6H,1H3,(H2,16,18);2-3,13-14H,1H3;1-3H,(H2,7,8);1H4
• InChIKey: LRVPWNZPZJKKQN-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 144.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.32
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

The IUPAC name of 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine (CID 159438237) is 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine.

What is the SMILES notation for 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

The canonical SMILES for 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is C.Cc1ncc(-c2cccc(N)n2)cc1C(F)(F)F.Cc1ncc(B(O)O)cc1C(F)(F)F.Nc1cccc(F)n1.

What is the InChIKey of 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

The InChIKey is LRVPWNZPZJKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3.C7H7BF3NO2.C5H5FN2.CH4/c1-7-9(12(13,14)15)5-8(6-17-7)10-3-2-4-11(16)18-10;1-4-6(7(9,10)11)2-5(3-12-4)8(13)14;6-4-2-1-3-5(7)8-4;/h2-6H,1H3,(H2,16,18);2-3,13-14H,1H3;1-3H,(H2,7,8);1H4.

What are the key properties of 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine?

6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine has a molecular weight of 586.32 g/mol, XLogP of 4.58, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoropyridin-2-amine;methane;[6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 159438237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159438237 — identifiers, structure, computed properties (public domain)

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