5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C26H26BBrF3N3O3 — CID 157474430

IUPAC5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.O=c1ccc(Br)cn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17BN2O2.C13H9BrF3NO/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-10-5-6-12(19)18(8-10)7-9-3-1-2-4-11(9)13(15,16)17/h5-8H,1-4H3,(H,15,16);1-6,8H,7H2
InChIKeyBVKPLONCTXIBHT-UHFFFAOYSA-N
MW576.22 g/mol
LogP5.54
Rot. Bonds3

About 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 157474430) has the molecular formula C26H26BBrF3N3O3 and a molecular weight of 576.22 g/mol. Its IUPAC name is 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID157474430
Molecular FormulaC26H26BBrF3N3O3
Molecular Weight576.22 g/mol
Exact Mass575.12
IUPAC Name5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.O=c1ccc(Br)cn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H17BN2O2.C13H9BrF3NO/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-10-5-6-12(19)18(8-10)7-9-3-1-2-4-11(9)13(15,16)17/h5-8H,1-4H3,(H,15,16);1-6,8H,7H2
InChIKeyBVKPLONCTXIBHT-UHFFFAOYSA-N
XLogP5.54
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.22
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-indazol-6-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129052048
5-(1H-indazol-6-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129052068
1-[(2-fluorophenyl)methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 129052070
1-[(3-fluorophenyl)methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 140931454
5-(1H-indazol-6-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129052066
5-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 158775075
5-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 159348060
5-bromo-1-(1H-indazol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
CID 126648661
5-(1H-indazol-6-yl)-1-(1-phenylethyl)pyridin-2-one
CID 129052032
1-[(2-ethenylphenyl)methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 129052062
5-(1H-indazol-6-yl)-1-[[2-(1H-pyrazol-5-yl)phenyl]methyl]pyridin-2-one
CID 129052079
1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 129052090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 157474430) is 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.O=c1ccc(Br)cn1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is BVKPLONCTXIBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C13H9BrF3NO/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-10-5-6-12(19)18(8-10)7-9-3-1-2-4-11(9)13(15,16)17/h5-8H,1-4H3,(H,15,16);1-6,8H,7H2.
What are the key properties of 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 576.22 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 157474430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).