Edecesertib
4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
Molecular Identity
Edecesertib
4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID: 147817927
2D Structure
Properties
C22H22FN7O2
Molecular Formula
435.50
Molecular Weight
g/mol
435.1819
Exact Mass
Da
1.8
XLogP
Drug-like (Lipinski: < 5)
139
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
8
H-Bond Acceptors
775
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Edecesertib3NUJ7N12774-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide4-(((1R)-1-cyanoethyl)amino)-6-(3-cyanopyrrolo(1,2-b)pyridazin-7-yl)-N-((2R)-2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamideRefChem:1362782408839-73-4Edecesertib [INN]UNII-3NUJ7N12773-Pyridinecarboxamide, 4-(((1R)-1-cyanoethyl)amino)-6-(3-cyanopyrrolo(1,2-b)pyridazin-7-yl)-N-((2R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((1R)-1-Cyanoethyl)amino)-6-(3-cyanopyrrolo(1,2- b)pyridazin-7-yl)-N-((2R)-2-fluoro-3-hydroxy-3- methylbutyl)pyridine-3-carboxamide3-Pyridinecarboxamide, 4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-{[(1R)-1-cyanoethyl]amino}-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3- methylbutyl]pyridine-3-carboxamideEdecesertib [WHO-DD]orb1687571CHEMBL5095097
Data from PubChem (NCBI)
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