Edralbrutinib
4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
Molecular Identity
Edralbrutinib
4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID: 118649391
2D Structure
Properties
C26H21F2N5O3
Molecular Formula
489.50
Molecular Weight
g/mol
489.1612
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
102
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
946
Complexity
SMILES
Canonical SMILES
SMILES: CC#CC(=O)N1CCC(C1)N2C=C(C3=C2C(=O)NN=C3N)C4=CC=C(C=C4)OC5=C(C=CC=C5F)FIsomeric SMILES
SMILES: CC#CC(=O)N1CC[C@H](C1)N2C=C(C3=C2C(=O)NN=C3N)C4=CC=C(C=C4)OC5=C(C=CC=C5F)FSynonyms(20)
Edralbrutinib1858206-58-2TG-1701Edralbrutinib [INN]SG5I5QTR4ESHR1459SHR-1459UNII-SG5I5QTR4ETG1701Tg 17014-Amino-3-(4-(2,6-difluorophenoxy)phenyl)-1,6-dihydro-1-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7H-pyrrolo(2,3-d)pyridazin-7-one7H-Pyrrolo(2,3-d)pyridazin-7-one, 4-amino-3-(4-(2,6-difluorophenoxy)phenyl)-1,6-dihydro-1-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7H-Pyrrolo[2,3-d]pyridazin-7-one, 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1,6-dihydro-1-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-RefChem:136303BTK inhibitor TG-1701
Data from PubChem (NCBI)
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