U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H31F6N3O2S
Molecular Weight 551.588
Optical Activity ( - )
Defined Stereocenters 3 / 3
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of MRK-003

SMILES

FC(F)(F)CN1C[C@@]2(NS1(=O)=O)[C@H]3CC[C@@H]2CC4=CC(=CC=C4C3)\C=C\CN5CCC(CC5)C(F)(F)F

InChI

InChIKey=NKHUILHBYOOZDF-NCOIWELASA-N
InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula C25H31F6N3O2S
Molecular Weight 551.588
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 22:09:41 GMT 2025
Edited
by admin
on Mon Mar 31 22:09:41 GMT 2025
Record UNII
DJ2AZE88DE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MRK-003
Code English
MRK003
Preferred Name English
SPIRO(6,9-METHANOBENZOCYCLOOCTENE-11,3'-(1,2,5)THIADIAZOLIDINE), 5,6,7,8,9,10-HEXAHYDRO-5'-(2,2,2-TRIFLUOROETHYL)-2-((1E)-3-(4-(TRIFLUOROMETHYL)-1-PIPERIDINYL)-1-PROPENYL)-, 1',1'-DIOXIDE, (3'R,6S,9R)-
Systematic Name English
Code System Code Type Description
FDA UNII
DJ2AZE88DE
Created by admin on Mon Mar 31 22:09:41 GMT 2025 , Edited by admin on Mon Mar 31 22:09:41 GMT 2025
PRIMARY
PUBCHEM
15953832
Created by admin on Mon Mar 31 22:09:41 GMT 2025 , Edited by admin on Mon Mar 31 22:09:41 GMT 2025
PRIMARY
CAS
623165-93-5
Created by admin on Mon Mar 31 22:09:41 GMT 2025 , Edited by admin on Mon Mar 31 22:09:41 GMT 2025
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY