53380437 -OEChem-10051722413D 63 68 0 0 0 0 0 0 0999 V2000 -4.5384 -1.8020 -0.5932 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 -3.3990 0.9331 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 -2.6089 2.6718 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4179 -3.6040 1.1027 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 0.3105 -3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 1.4952 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 1.2547 0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 1.4338 -1.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 0.3210 1.6277 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 3.6526 3.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 0.3351 -0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -3.6275 -0.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3906 -1.4693 -1.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6483 -0.7057 0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 2.3300 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 2.0161 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 2.3532 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.9757 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 1.4323 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 1.5507 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 3.6293 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 1.9530 -2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 1.8442 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 1.1023 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 3.6476 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -0.0084 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 0.6545 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9939 -0.4477 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 -0.5235 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 0.1840 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2893 -1.8831 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 -1.0343 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 0.9580 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 -2.2708 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -3.0580 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5521 -1.4304 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7968 0.4727 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9829 -0.1841 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 -4.1169 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 -2.7329 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 2.9132 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 1.2814 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 1.8927 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 3.3549 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 3.0741 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 2.0042 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 0.4613 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 0.3358 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 1.7965 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 3.8374 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 4.4695 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 1.5887 -3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 3.0446 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 2.9341 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 1.4165 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 1.7800 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -1.2804 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 1.9131 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 -3.1518 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6825 1.0384 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6544 0.5300 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 -4.1821 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4205 -5.1742 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 27 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 28 2 0 0 0 0 10 25 3 0 0 0 0 11 29 1 0 0 0 0 11 38 2 0 0 0 0 12 34 1 0 0 0 0 12 39 1 0 0 0 0 12 62 1 0 0 0 0 13 34 2 0 0 0 0 13 38 1 0 0 0 0 14 36 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 58 1 0 0 0 0 35 39 2 0 0 0 0 35 59 1 0 0 0 0 36 40 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 63 1 0 0 0 0 M END > DB12154 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KTBSXLIQKWEBRB-UHFFFAOYSA-N/SDF?record_type=3d > FC1=C(N=CC=C1C(=O)N1CCC(CC1)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1)C(F)(F)F > InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) > KTBSXLIQKWEBRB-UHFFFAOYSA-N > C26H23F4N9O > 553.526 > 553.196169049 > 7 > 63 > 51.98280613885771 > 1 > 1 > 0 > 0 > 2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile > 2.35 > 1.8770987429999995 > -4.38 > 1 > 6 > 0 > 13.893643695065357 > 6.6843432550040225 > 119.62 > 146.85619999999994 > 6 > 0 > 2.32e-02 g/l > 2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)azetidin-3-yl)acetonitrile > 0 $$$$