Synthesis of imidazo[1,2-a]pyridine-containing peptidomimetics by tandem of Groebke–Blackburn–Bienaymé and Ugi reactions

Oleksandr V. Kolomiiets, Alexander V. Tsygankov, Maryna N. Kornet, Aleksander A. Brazhko, Vladimir I. Musatov and Valentyn A. Chebanov

Beilstein J. Org. Chem. 2023, 19, 727–735. https://doi.org/10.3762/bjoc.19.53

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Figure 2

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₈H₂₂ClF₃N₆O₃
Molecular Weight	582.96 g/mol
Exact Mass	582.1394 Da
InChI	InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
InChIKey	WIJZXSAJMHAVGX-DHLKQENFSA-N
SMILES	C1=CC(=C(C=C1)Cl)[C@@H](C(=O)NC2CC(C2)(F)F)N(C3=CC(=CN=C3)F)C(=O)[C@@H]4CCC(=O)N4C5=CC(=CC=N5)C#N
Number of Atoms	63
Number of H-Bond Acceptors	9
Number of H-Bond Donors	1
Atoms in the Largest π-System	11
XLogP	0.5

Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)