Sitagliptin triazecine analog

C16H13F6N5O2CAS 2088771-61-1421.30 g/mol

Open in Covalent MOL file
NNNFFFOHNONHFFF
Alkyl halideAmideAryl halideLactam

Properties

Molecular formula
C16H13F6N5O2
Molar mass
421.30 g/mol
Exact mass
421.0973 Da
logP
1.58Crippen estimate
Polar surface area
88.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
2088771-61-1
SMILES
C1CN2C(=NN=C2C(F)(F)F)C(=O)N[C@@H](CC(=O)N1)CC3=CC(=C(C=C3F)F)F
InChIKey
CJUCSNDPMOGZTM-MRVPVSSYSA-N
InChI
InChI=1S/C16H13F6N5O2/c17-9-6-11(19)10(18)4-7(9)3-8-5-12(28)23-1-2-27-13(14(29)24-8)25-26-15(27)16(20,21)22/h4,6,8H,1-3,5H2,(H,23,28)(H,24,29)/t8-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C16H14F6N5O2 422.1046
[M + Na]+
[M + Na]+ Calcd for C16H13F6N5NaO2 444.0866
[M − H]−
[M − H]− Calcd for C16H12F6N5O2 420.0901
Elemental analysis
Anal. Calcd for C16H13F6N5O2: C, 45.61; H, 3.11; N, 16.62.

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Names and synonyms

1 name
  • (R)-10-(2,4,5-Trifluorobenzyl)-3-(trifluoromethyl)-6,7,10,11-tetrahydro-[1,2,4]triazolo[3,4-C][1,4,7]triazecine-8,12(5H,9H)-dione

Work with Sitagliptin triazecine analog

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sitagliptin486460-32-643 % similar Sitagliptin phosphate654671-78-039 % similar 1-(3-(Trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione764667-65-439 % similar Sitagliptin phosphate monohydrate654671-77-938 % similar Sitagliptin deamino impurity 11253056-18-637 % similar Sitagliptin enamine767340-03-436 % similar 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrazine486460-21-332 % similar 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride762240-92-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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