3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C26H28BBrN4O4 — CID 158104063

IUPAC3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.NC(=O)c1cccc(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C13H17BN2O2.C13H11BrN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-11-4-5-12(17)16(8-11)7-9-2-1-3-10(6-9)13(15)18/h5-8H,1-4H3,(H,15,16);1-6,8H,7H2,(H2,15,18)
InChIKeyFPPRMRCHQVKUBD-UHFFFAOYSA-N
MW551.25 g/mol
LogP3.62
Rot. Bonds4

About 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 158104063) has the molecular formula C26H28BBrN4O4 and a molecular weight of 551.25 g/mol. Its IUPAC name is 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID158104063
Molecular FormulaC26H28BBrN4O4
Molecular Weight551.25 g/mol
Exact Mass550.14
IUPAC Name3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.NC(=O)c1cccc(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C13H17BN2O2.C13H11BrN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-11-4-5-12(17)16(8-11)7-9-2-1-3-10(6-9)13(15)18/h5-8H,1-4H3,(H,15,16);1-6,8H,7H2,(H2,15,18)
InChIKeyFPPRMRCHQVKUBD-UHFFFAOYSA-N
XLogP3.62
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.25
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-1H-indazole-5-carboxamide
CID 22933917
[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]-piperidin-1-ylmethanone
CID 118960252
2-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzamide
CID 129052051
3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]benzamide
CID 129052097
(6S)-1,6-dibenzyl-4-(1H-indazole-5-carbonyl)piperazin-2-one
CID 122600545
5-(4-(1H-Indazol-5-yl)piperidine-1-carbonyl)-2-cyclobutyl-N,4-dimethylbenzamide
CID 90033264
N-[1-(3-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-indazol-5-yl)benzamide
CID 146209058
US9670142, A124 3,N-dimethyl-4-(4-methyl-1H-indazol-5-yl)-N-((1R,3S)-3-propionylamino-cyclopentyl)-benzamide
CID 117762858
US9670142, A102 N-methyl-4-(6-methyl-1H-indazol-5-yl)-N-((1R,3S)-3-propionylamino-cyclopentyl)-benzamide
CID 117763198
US9670142, A126 N-methyl-4-(4-methyl-1H-indazol-5-yl)-N-((1R,3S)-3-propionylamino-cyclopentyl)-benzamide
CID 117763413
US9670142, A84 4-(1H-indazol-5-yl)-N-methyl-N-((1R,3S)-3-propionylamino-cyclopentyl)-benzamide
CID 117763985
US9670142, A107 N-methyl-4-(7-methyl-1H-indazol-5-yl)-N-((1R,3S)-3-propionylamino-cyclopentyl)-benzamide
CID 117764176

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 158104063) is 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C.NC(=O)c1cccc(Cn2cc(Br)ccc2=O)c1.
What is the InChIKey of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is FPPRMRCHQVKUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C13H11BrN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10;14-11-4-5-12(17)16(8-11)7-9-2-1-3-10(6-9)13(15)18/h5-8H,1-4H3,(H,15,16);1-6,8H,7H2,(H2,15,18).
What are the key properties of 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 551.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-oxo-1-pyridinyl)methyl]benzamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 158104063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).