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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H23F9N6O2
Molecular Weight 622.4854
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SITAGLIPTIN DIMER

SMILES

N[C@@H](CC(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC3=CC(F)=C(F)C=C3F)CC4=CC(F)=C(F)C=C4F

InChI

InChIKey=KEGYDGSEECVTIB-HUUCEWRRSA-N
InChI=1S/C26H23F9N6O2/c27-16-9-20(31)18(29)5-12(16)3-14(36)7-23(42)37-15(4-13-6-19(30)21(32)10-17(13)28)8-24(43)40-1-2-41-22(11-40)38-39-25(41)26(33,34)35/h5-6,9-10,14-15H,1-4,7-8,11,36H2,(H,37,42)/t14-,15-/m1/s1

HIDE SMILES / InChI

Molecular Formula C26H23F9N6O2
Molecular Weight 622.4854
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 Sat Dec 16 18:10:49 GMT 2023
Edited
by admin
on Sat Dec 16 18:10:49 GMT 2023
Record UNII
Q36HRH72XU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SITAGLIPTIN DIMER
Common Name English
BENZENEBUTANAMIDE, .BETA.-AMINO-N-((1R)-3-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-3-OXO-1-((2,4,5-TRIFLUOROPHENYL)METHYL)PROPYL)-2,4,5-TRIFLUORO-, (.BETA.R)-
Systematic Name English
(.BETA.R)-.BETA.-AMINO-N-((1R)-3-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-3-OXO-1-((2,4,5-TRIFLUOROPHENYL)METHYL)PROPYL)-2,4,5-TRIFLUOROBENZENEBUTANAMIDE
Systematic Name English
3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANYL SITAGLIPTIN
Common Name English
Code System Code Type Description
PUBCHEM
124222562
Created by admin on Sat Dec 16 18:10:49 GMT 2023 , Edited by admin on Sat Dec 16 18:10:49 GMT 2023
PRIMARY
CAS
2072867-07-1
Created by admin on Sat Dec 16 18:10:49 GMT 2023 , Edited by admin on Sat Dec 16 18:10:49 GMT 2023
PRIMARY
FDA UNII
Q36HRH72XU
Created by admin on Sat Dec 16 18:10:49 GMT 2023 , Edited by admin on Sat Dec 16 18:10:49 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
The content of N-Boc TP butanoic acid and dimer is restricted to "Not more than 0.5%" in the specifications of N-Boc TP butanoic acid. This controls Sitagliptin dimer impurity in Sitagliptin phosphate.