Exicorilant
[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
Molecular Identity
Exicorilant
[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID: 118092367
2D Structure
Properties
C26H23F4N7O3S
Molecular Formula
589.60
Molecular Weight
g/mol
589.1519
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
124
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
12
H-Bond Acceptors
1090
Complexity
SMILES
Canonical SMILES
SMILES: CN1N=CC(=N1)S(=O)(=O)N2CCC3CC4=C(CC3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)FIsomeric SMILES
SMILES: CN1N=CC(=N1)S(=O)(=O)N2CC[C@H]3CC4=C(C[C@@]3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)FSynonyms(20)
Exicorilant1781244-77-6Exicorilant [INN]Exicorilant [USAN]CORT125281CORT-125281GTB859B7K8Exicorilant [USAN:INN]UNII-GTB859B7K8CHEMBL4089731WHO 10854Methanone, ((4aR,8aS)-1-(4-fluorophenyl)-1,4,5,6,7,8,8a,9-octahydro-6-((2-methyl-2H-1,2,3-triazol-4-yl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)-((4AR,8aS)-1-(4-fluorophenyl)-6-((2-methyl-2H-1,2,3-triazol-4-yl)sulfonyl)-1,4,5,6,7,8,8a,9-octahydro-4aH-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone[(4aR,8aS)-1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanoneExicorilant (USAN/INN)
Data from PubChem (NCBI)
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