Bms-986251
(1R,3S,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
Molecular Identity
Bms-986251
(1R,3S,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
PubChem CID: 132123624
2D Structure
Properties
C30H29F8NO5S
Molecular Formula
667.60
Molecular Weight
g/mol
667.1639
Exact Mass
Da
6.1
XLogP
Above Lipinski threshold
100
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
13
H-Bond Acceptors
1230
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC(CCC1C(=O)N2CCC3(C2CCC4=C3C=CC(=C4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)C5=CC=C(C=C5)F)C(=O)OIsomeric SMILES
SMILES: C[C@H]1C[C@@H](CC[C@H]1C(=O)N2CC[C@@]3([C@H]2CCC4=C3C=CC(=C4)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)C5=CC=C(C=C5)F)C(=O)OSynonyms(20)
BMS-986251UNII-2WQX2MS3MQ2WQX2MS3MQ2041841-30-7(1R,3S,4R)-4-((3aR,9bR)-9b-((4-Fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo(E)indole-3-carbonyl)-3-methylcyclohexane-1-carboxylic acidRefChem:1207772460133-35-9(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acidorb1690821CHEMBL4634542SCHEMBL19592747SCHEMBL31461732SCHEMBL31461734JQORWGARJVSRBA-QOTTZFGFSA-NEX-A6152
Data from PubChem (NCBI)
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