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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H25F3N2O7
Molecular Weight 534.4811
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-(((1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)CYCLOPROPYL)CARBONYL)AMINO)-1-((2R)-2,3-DIHYDROXYPROPYL)-6-FLUORO-.ALPHA.,.ALPHA.-DIMETHYL-1H-INDOLE-2-ACETIC ACID

SMILES

CC(C)(C(O)=O)C1=CC2=C(C=C(F)C(NC(=O)C3(CC3)C4=CC5=C(OC(F)(F)O5)C=C4)=C2)N1C[C@@H](O)CO

InChI

InChIKey=YZMJWDVWMSBXMZ-OAHLLOKOSA-N
InChI=1S/C26H25F3N2O7/c1-24(2,23(35)36)21-8-13-7-17(16(27)10-18(13)31(21)11-15(33)12-32)30-22(34)25(5-6-25)14-3-4-19-20(9-14)38-26(28,29)37-19/h3-4,7-10,15,32-33H,5-6,11-12H2,1-2H3,(H,30,34)(H,35,36)/t15-/m1/s1

HIDE SMILES / InChI

Molecular Formula C26H25F3N2O7
Molecular Weight 534.4811
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:24:03 UTC 2023
Edited
by admin
on Thu Jul 06 20:24:03 UTC 2023
Record UNII
SPY6P23P6A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-(((1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)CYCLOPROPYL)CARBONYL)AMINO)-1-((2R)-2,3-DIHYDROXYPROPYL)-6-FLUORO-.ALPHA.,.ALPHA.-DIMETHYL-1H-INDOLE-2-ACETIC ACID
Systematic Name English
TEZACAFTOR METABOLITE M2
Common Name English
1H-INDOLE-2-ACETIC ACID, 5-(((1-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)CYCLOPROPYL)CARBONYL)AMINO)-1-((2R)-2,3-DIHYDROXYPROPYL)-6-FLUORO-.ALPHA.,.ALPHA.-DIMETHYL-
Systematic Name English
Code System Code Type Description
FDA UNII
SPY6P23P6A
Created by admin on Thu Jul 06 20:24:03 UTC 2023 , Edited by admin on Thu Jul 06 20:24:03 UTC 2023
PRIMARY
PUBCHEM
71566166
Created by admin on Thu Jul 06 20:24:03 UTC 2023 , Edited by admin on Thu Jul 06 20:24:03 UTC 2023
PRIMARY
CAS
1432656-98-8
Created by admin on Thu Jul 06 20:24:03 UTC 2023 , Edited by admin on Thu Jul 06 20:24:03 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE LESS ACTIVE