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

C46H38BBrF6N8O4 — CID 157361341

IUPAC1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.CC(=O)c1cccc(Br)n1.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C
InChIInChI=1S/C20H13F3N4O.C19H19BF3N3O2.C7H6BrNO/c1-12(28)15-4-2-5-16(25-15)13-8-9-14-11-24-27(17(14)10-13)19-7-3-6-18(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)6-3-2-4-7(8)9-6/h2-11H,1H3;5-11H,1-4H3;2-4H,1H3
InChIKeyBIRDEOJFMRUFNN-UHFFFAOYSA-N
MW971.57 g/mol
LogP10.49
Rot. Bonds6

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

1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone (PubChem CID 157361341) has the molecular formula C46H38BBrF6N8O4 and a molecular weight of 971.57 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone
PubChem CID157361341
Molecular FormulaC46H38BBrF6N8O4
Molecular Weight971.57 g/mol
Exact Mass970.22
IUPAC Name1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.CC(=O)c1cccc(Br)n1.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C
InChIInChI=1S/C20H13F3N4O.C19H19BF3N3O2.C7H6BrNO/c1-12(28)15-4-2-5-16(25-15)13-8-9-14-11-24-27(17(14)10-13)19-7-3-6-18(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)6-3-2-4-7(8)9-6/h2-11H,1H3;5-11H,1-4H3;2-4H,1H3
InChIKeyBIRDEOJFMRUFNN-UHFFFAOYSA-N
XLogP10.49
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.57
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-Bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline
CID 157279674
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
1-[6-[4-Methyl-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone
CID 157516317
methanol;2-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-5,6-dihydrocyclopenta[b]pyridin-7-one;N-[2-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ylidene]hydroxylamine
CID 157722649
2-Chloro-5,6-dihydrocyclopenta[b]pyridin-7-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-5,6-dihydrocyclopenta[b]pyridin-7-one
CID 157796032
1-(4-Bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone
CID 157821174
(1S)-N-methyl-1-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanamine;(1R)-N-methyl-1-[6-[1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanamine;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone
CID 158038555
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
1-[6-[4-Iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone
CID 158532100
3-bromo-N-ethyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide;N,4-dimethylbenzamide;N-ethyl-3-[4-(methylcarbamoyl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 159161118
3-bromo-N-ethyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide;N-ethyl-3-[4-(methylcarbamoyl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide;[4-(methylcarbamoyl)phenyl]boronic acid
CID 159671176

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone?
The IUPAC name of 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone (CID 157361341) is 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone is CC(=O)c1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)n1.CC(=O)c1cccc(Br)n1.CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone?
The InChIKey is BIRDEOJFMRUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O.C19H19BF3N3O2.C7H6BrNO/c1-12(28)15-4-2-5-16(25-15)13-8-9-14-11-24-27(17(14)10-13)19-7-3-6-18(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)6-3-2-4-7(8)9-6/h2-11H,1H3;5-11H,1-4H3;2-4H,1H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone?
1-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-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-(6-bromo-2-pyridinyl)ethanone;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;1-[6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 157361341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).