ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate

C26H30BBrN4O6 — CID 160827273

IUPACethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12.CCOC(=O)c1cnc2ccc(Br)cn12
InChIInChI=1S/C16H21BN2O4.C10H9BrN2O2/c1-6-21-14(20)12-9-18-13-8-7-11(10-19(12)13)17-22-15(2,3)16(4,5)23-17;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9/h7-10H,6H2,1-5H3;3-6H,2H2,1H3
InChIKeySGIQOBXUXRMOQX-UHFFFAOYSA-N
MW585.26 g/mol
LogP4.08
Rot. Bonds5

About ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate

ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 160827273) has the molecular formula C26H30BBrN4O6 and a molecular weight of 585.26 g/mol. Its IUPAC name is ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID160827273
Molecular FormulaC26H30BBrN4O6
Molecular Weight585.26 g/mol
Exact Mass584.14
IUPAC Nameethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12.CCOC(=O)c1cnc2ccc(Br)cn12
InChIInChI=1S/C16H21BN2O4.C10H9BrN2O2/c1-6-21-14(20)12-9-18-13-8-7-11(10-19(12)13)17-22-15(2,3)16(4,5)23-17;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9/h7-10H,6H2,1-5H3;3-6H,2H2,1H3
InChIKeySGIQOBXUXRMOQX-UHFFFAOYSA-N
XLogP4.08
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 7-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 11189011
7-[2-(6-Fluoro-pyridin-2-yl)-imidazol-1-ylmethyl]-8-propyl-imidazo[1,2-c]pyrimidine-2-carboxylic acid ethyl ester
CID 11361822
Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 7141939
Ethyl 3-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 15152339
Ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 22031055
Ethyl 5-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 19701375
Ethyl 7-bromoimidazo(1,2-a)pyridine-2-carboxylate
CID 51063904
Ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 71280674
Methyl 6-bromoimidazo(1,2-a)pyridine-3-carboxylate
CID 76849597
Ethyl 3-amino-8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 82529178
Ethyl 8-bromo-6-fluoroimidazo[1,2-a]pyridine-2-carboxylate
CID 82530949
Ethyl 8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 86664721

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate (CID 160827273) is ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.
What is the InChIKey of ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is SGIQOBXUXRMOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4.C10H9BrN2O2/c1-6-21-14(20)12-9-18-13-8-7-11(10-19(12)13)17-22-15(2,3)16(4,5)23-17;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9/h7-10H,6H2,1-5H3;3-6H,2H2,1H3.
What are the key properties of ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 585.26 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 160827273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).