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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H13F6N5O
Molecular Weight 405.2977
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (10R,11AR)-5,6,9,10,11,11A-HEXAHYDRO-3-(TRIFLUOROMETHYL)-10-((2,4,5-TRIFLUOROPHENYL)METHYL)-8H-1,2,4-TRIAZOLO(3',4':3,4)PYRAZINO(1,2-A)PYRIMIDIN-8-ONE

SMILES

[H][C@@]2(CC1=CC(F)=C(F)C=C1F)CC(=O)N3CCN4C(=NN=C4C(F)(F)F)[C@]3([H])N2

InChI

InChIKey=WQAZXAXYEBZZFT-AMIZOPFISA-N
InChI=1S/C16H13F6N5O/c17-9-6-11(19)10(18)4-7(9)3-8-5-12(28)26-1-2-27-14(13(26)23-8)24-25-15(27)16(20,21)22/h4,6,8,13,23H,1-3,5H2/t8-,13-/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H13F6N5O
Molecular Weight 405.2977
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:13:54 UTC 2023
Edited
by admin
on Thu Jul 06 20:13:54 UTC 2023
Record UNII
9H72SS3PFQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(10R,11AR)-5,6,9,10,11,11A-HEXAHYDRO-3-(TRIFLUOROMETHYL)-10-((2,4,5-TRIFLUOROPHENYL)METHYL)-8H-1,2,4-TRIAZOLO(3',4':3,4)PYRAZINO(1,2-A)PYRIMIDIN-8-ONE
Systematic Name English
L-001029341
Code English
8H-1,2,4-TRIAZOLO(3',4':3,4)PYRAZINO(1,2-A)PYRIMIDIN-8-ONE, 5,6,9,10,11,11A-HEXAHYDRO-3-(TRIFLUOROMETHYL)-10-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (10R,11AR)-
Systematic Name English
SITAGLIPTIN METABOLITE M2
Common Name English
Code System Code Type Description
FDA UNII
9H72SS3PFQ
Created by admin on Thu Jul 06 20:13:54 UTC 2023 , Edited by admin on Thu Jul 06 20:13:54 UTC 2023
PRIMARY
PUBCHEM
155928997
Created by admin on Thu Jul 06 20:13:54 UTC 2023 , Edited by admin on Thu Jul 06 20:13:54 UTC 2023
PRIMARY
CAS
940002-58-4
Created by admin on Thu Jul 06 20:13:54 UTC 2023 , Edited by admin on Thu Jul 06 20:13:54 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
PLASMA