Tak-441
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
Molecular Identity
Tak-441
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID: 44187367
2D Structure
Properties
C28H31F3N4O6
Molecular Formula
576.60
Molecular Weight
g/mol
576.2196
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
121
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
1020
Complexity
SMILES
Canonical SMILES
SMILES: CCC1=CC2=C(C(=C(N2C)C(=O)NC3CCN(CC3)C(=O)CO)OCC(F)(F)F)C(=O)N1CC(=O)C4=CC=CC=C4Isomeric SMILES
SMILES: CCC1=CC2=C(C(=C(N2C)C(=O)NC3CCN(CC3)C(=O)CO)OCC(F)(F)F)C(=O)N1CC(=O)C4=CC=CC=C4Synonyms(20)
TAK-4411186231-83-3CY3QT94KWPTAK 4416-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide6-ETHYL-N-(1-(HYDROXYACETYL)PIPERIDIN-4-YL)-1-METHYL-4-OXO-5-(2-OXO-2-PHENYLETHYL)-3-(2,2,2-TRIFLUOROETHOXY)-4,5-DIHYDRO-1H-PYRROLO(3,2-C)PYRIDINE-2-CARBOXAMIDE6-ethyl-N-(1-(2-hydroxyacetyl)piperidin-4-yl)-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo(3,2-c)pyridine-2-carboxamideRefChem:187190Smoothened Antagonist TAK-441CHEMBL2205230TAK441ZADWXQMNNVICKB-UHFFFAOYSA-NUNII-CY3QT94KWPGTPL8200orb1705130
Data from PubChem (NCBI)
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