6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C44H54B3BrF2N6O6 — CID 157298776

About 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157298776) has the molecular formula C44H54B3BrF2N6O6 and a molecular weight of 913.29 g/mol. Its IUPAC name is 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157298776
• Molecular Formula: C44H54B3BrF2N6O6
• Molecular Weight: 913.29 g/mol
• Exact Mass: 912.35
• IUPAC Name: 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3cnn(-c4cccc(CF)n4)c3c2)OC1(C)C.FCc1cccc(-n2ncc3ccc(Br)cc32)n1
• InChI: InChI=1S/C19H21BFN3O2.C13H9BrFN3.C12H24B2O4/c1-18(2)19(3,4)26-20(25-18)14-9-8-13-12-22-24(16(13)10-14)17-7-5-6-15(11-21)23-17;14-10-5-4-9-8-16-18(12(9)6-10)13-3-1-2-11(7-15)17-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-10,12H,11H2,1-4H3;1-6,8H,7H2;1-8H3
• InChIKey: BBQNIRAPUNZDAF-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 116.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.29
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
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 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157298776) is 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3cnn(-c4cccc(CF)n4)c3c2)OC1(C)C.FCc1cccc(-n2ncc3ccc(Br)cc32)n1.

What is the InChIKey of 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BBQNIRAPUNZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BFN3O2.C13H9BrFN3.C12H24B2O4/c1-18(2)19(3,4)26-20(25-18)14-9-8-13-12-22-24(16(13)10-14)17-7-5-6-15(11-21)23-17;14-10-5-4-9-8-16-18(12(9)6-10)13-3-1-2-11(7-15)17-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-10,12H,11H2,1-4H3;1-6,8H,7H2;1-8H3.

What are the key properties of 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 913.29 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-[6-(fluoromethyl)-2-pyridinyl]indazole;1-[6-(fluoromethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157298776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).