methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

C16H17BClF3N2O4 — CID 59443895

IUPACmethyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(C(F)(F)F)cc(B3OC(C)(C)C(C)(C)O3)cn2c1Cl
InChIInChI=1S/C16H17BClF3N2O4/c1-14(2)15(3,4)27-17(26-14)8-6-9(16(19,20)21)12-22-10(13(24)25-5)11(18)23(12)7-8/h6-7H,1-5H3
InChIKeyMBCCXHDZTKCDRV-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.09
Rot. Bonds2

About methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 59443895) has the molecular formula C16H17BClF3N2O4 and a molecular weight of 404.58 g/mol. Its IUPAC name is methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID59443895
Molecular FormulaC16H17BClF3N2O4
Molecular Weight404.58 g/mol
Exact Mass404.09
IUPAC Namemethyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESCOC(=O)c1nc2c(C(F)(F)F)cc(B3OC(C)(C)C(C)(C)O3)cn2c1Cl
InChIInChI=1S/C16H17BClF3N2O4/c1-14(2)15(3,4)27-17(26-14)8-6-9(16(19,20)21)12-22-10(13(24)25-5)11(18)23(12)7-8/h6-7H,1-5H3
InChIKeyMBCCXHDZTKCDRV-UHFFFAOYSA-N
XLogP3.09
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (CID 59443895) is methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is COC(=O)c1nc2c(C(F)(F)F)cc(B3OC(C)(C)C(C)(C)O3)cn2c1Cl.
What is the InChIKey of methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is MBCCXHDZTKCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BClF3N2O4/c1-14(2)15(3,4)27-17(26-14)8-6-9(16(19,20)21)12-22-10(13(24)25-5)11(18)23(12)7-8/h6-7H,1-5H3.
What are the key properties of methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 59443895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).