5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine

C₄₂H₃₆BBrF₆N₁₀O₂ — CID 157465821

About 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine

5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine (PubChem CID 157465821) has the molecular formula C₄₂H₃₆BBrF₆N₁₀O₂ and a molecular weight of 917.52 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine
• PubChem CID: 157465821
• Molecular Formula: C₄₂H₃₆BBrF₆N₁₀O₂
• Molecular Weight: 917.52 g/mol
• Exact Mass: 916.22
• IUPAC Name: 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine
• SMILES: CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.Nc1cncc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Nc1cncc(Br)c1
• InChI: InChI=1S/C19H19BF3N3O2.C18H12F3N5.C5H5BrN2/c1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;19-18(20,21)16-2-1-3-17(25-16)26-15-7-11(4-5-12(15)9-24-26)13-6-14(22)10-23-8-13;6-4-1-5(7)3-8-2-4/h5-11H,1-4H3;1-10H,22H2;1-3H,7H2
• InChIKey: BULSEDGLCHODJC-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 157.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.52
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine?

The IUPAC name of 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine (CID 157465821) is 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine.

What is the SMILES notation for 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine?

The canonical SMILES for 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine is CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.Nc1cncc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Nc1cncc(Br)c1.

What is the InChIKey of 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine?

The InChIKey is BULSEDGLCHODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF3N3O2.C18H12F3N5.C5H5BrN2/c1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;19-18(20,21)16-2-1-3-17(25-16)26-15-7-11(4-5-12(15)9-24-26)13-6-14(22)10-23-8-13;6-4-1-5(7)3-8-2-4/h5-11H,1-4H3;1-10H,22H2;1-3H,7H2.

What are the key properties of 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine?

5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine has a molecular weight of 917.52 g/mol, XLogP of 9.25, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine is sourced from PubChem (CID 157465821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157465821 — identifiers, structure, computed properties (public domain)

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