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

C46H38BBrF6N8O4 — CID 158043023

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

1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone (PubChem CID 158043023) has the molecular formula C46H38BBrF6N8O4 and a molecular weight of 971.57 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone
• PubChem CID: 158043023
• Molecular Formula: C46H38BBrF6N8O4
• Molecular Weight: 971.57 g/mol
• Exact Mass: 970.22
• IUPAC Name: 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone
• SMILES: CC(=O)c1cncc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.CC(=O)c1cncc(Br)c1.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C
• InChI: InChI=1S/C20H13F3N4O.C19H19BF3N3O2.C7H6BrNO/c1-12(28)15-7-16(10-24-9-15)13-5-6-14-11-25-27(17(14)8-13)19-4-2-3-18(26-19)20(21,22)23;1-17(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;1-5(10)6-2-7(8)4-9-3-6/h2-11H,1H3;5-11H,1-4H3;2-4H,1H3
• InChIKey: FIOTZCNLWAMHLD-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 139.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.57
LogP ≤ 5	10.49
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 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone (CID 158043023) is 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone is CC(=O)c1cncc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.CC(=O)c1cncc(Br)c1.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.

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

The InChIKey is FIOTZCNLWAMHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O.C19H19BF3N3O2.C7H6BrNO/c1-12(28)15-7-16(10-24-9-15)13-5-6-14-11-25-27(17(14)8-13)19-4-2-3-18(26-19)20(21,22)23;1-17(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;1-5(10)6-2-7(8)4-9-3-6/h2-11H,1H3;5-11H,1-4H3;2-4H,1H3.

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

1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone has a molecular weight of 971.57 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-3-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158043023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).