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

C48H40BBrF6N6O4 — CID 157263962

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

1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone (PubChem CID 157263962) has the molecular formula C48H40BBrF6N6O4 and a molecular weight of 969.59 g/mol. Its IUPAC name is 1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone
• PubChem CID: 157263962
• Molecular Formula: C48H40BBrF6N6O4
• Molecular Weight: 969.59 g/mol
• Exact Mass: 968.23
• IUPAC Name: 1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone
• SMILES: CC(=O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.CC(=O)c1cccc(Br)c1.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C
• InChI: InChI=1S/C21H14F3N3O.C19H19BF3N3O2.C8H7BrO/c1-13(28)14-4-2-5-15(10-14)16-8-9-17-12-25-27(18(17)11-16)20-7-3-6-19(26-20)21(22,23)24;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;1-6(10)7-3-2-4-8(9)5-7/h2-12H,1H3;5-11H,1-4H3;2-5H,1H3
• InChIKey: AXUADYJFLTYFHG-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.59
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone (CID 157263962) is 1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone.

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

The canonical SMILES for 1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.CC(=O)c1cccc(Br)c1.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.

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

The InChIKey is AXUADYJFLTYFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O.C19H19BF3N3O2.C8H7BrO/c1-13(28)14-4-2-5-15(10-14)16-8-9-17-12-25-27(18(17)11-16)20-7-3-6-19(26-20)21(22,23)24;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;1-6(10)7-3-2-4-8(9)5-7/h2-12H,1H3;5-11H,1-4H3;2-5H,1H3.

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

1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone has a molecular weight of 969.59 g/mol, XLogP of 11.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]phenyl]ethanone is sourced from PubChem (CID 157263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).