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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H29F8NO5S
Molecular Weight 667.6094
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BMS-986251

SMILES

C[C@@]1([H])C[C@@]([H])(CC[C@@]1([H])C(=O)N2CC[C@]3(c4ccc(cc4CC[C@]32[H])C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c5ccc(cc5)F)C(=O)O

InChI

InChIKey=JQORWGARJVSRBA-QOTTZFGFSA-N
InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula C30H29F8NO5S
Molecular Weight 667.6094
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 10:13:34 UTC 2021
Edited
by admin
on Sat Jun 26 10:13:34 UTC 2021
Record UNII
2WQX2MS3MQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BMS-986251
Code English
(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 ACID
Common Name English
Code System Code Type Description
FDA UNII
2WQX2MS3MQ
Created by admin on Sat Jun 26 10:13:34 UTC 2021 , Edited by admin on Sat Jun 26 10:13:34 UTC 2021
PRIMARY
PUBCHEM
132123624
Created by admin on Sat Jun 26 10:13:34 UTC 2021 , Edited by admin on Sat Jun 26 10:13:34 UTC 2021
PRIMARY
CAS
2041841-30-7
Created by admin on Sat Jun 26 10:13:34 UTC 2021 , Edited by admin on Sat Jun 26 10:13:34 UTC 2021
PRIMARY
Related Record Type Details
BINDER->LIGAND
TARGET->INVERSE AGONIST
EC50
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ACTIVE MOIETY