Marvin 04171210212D 31 34 0 0 0 0 999 V2000 0.7145 0.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.0482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8578 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 2.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -0.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -0.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 0.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 3.5231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 0.2232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 -2.8384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.6981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -2.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -2.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.2254 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 6 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 5 24 1 1 0 0 0 6 5 1 0 0 0 0 6 3 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 1 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 30 25 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEBI:39959 > (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine > A triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. > 3 > (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE > (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine > C18H19F6N5 > 419.36740 > 419.15446 > 0 > [H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F > InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1 > CNKRZILQBKJWDS-WMFXKJRFSA-N > 11103093 > 417 > 17433672 $$$$