67751380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 11 9 9 9 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 12 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 26 27 27 28 29 29 30 30 32 33 33 33 14 16 40 16 28 24 28 10 31 11 31 11 53 13 17 34 35 16 24 15 36 37 20 21 26 38 39 19 22 23 25 27 22 41 23 42 43 44 45 29 31 46 47 48 30 49 33 32 50 32 51 52 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 4.7816 10.0632 9.6972 8.6972 5.7331 7.4651 8.3312 3.2395 4.0486 4.2177 4.7177 5.7331 6.5991 5.7331 4.8671 6.5991 5.7331 3.135 2.269 4.001 4.8671 3.135 4.001 7.4651 2.269 4.8671 1.403 8.3312 1.403 0.5369 3.135 0.5369 9.1972 5.1225 5.521 5.9451 6.3437 6.3437 5.9451 5.1962 4.001 5.404 2.5981 4.001 7.4651 5.1771 4.3301 4.5571 1.403 1.403 0 0 4.4699 0 8.2688 9.6349 7.9028 8.7688 8.7688 10.2688 3.2743 4.6756 3.0664 3.9324 10.7688 10.2688 7.7688 7.2688 9.2688 11.7688 6.2688 5.7688 7.7688 6.2688 7.2688 5.7688 10.7688 4.7688 12.2688 6.2688 9.2688 4.2688 5.7688 4.2688 4.7688 8.7688 10.8765 10.1862 7.1862 7.8765 11.6612 12.3514 9.0788 8.3888 5.9588 7.5788 5.1488 11.3888 12.8058 12.5788 11.7319 6.8888 3.6488 6.0788 4.4588 2.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 13 13 15 15 18 18 19 19 20 21 25 27 29 30 16 28 24 28 10 31 11 31 11 16 24 20 21 22 23 25 27 22 23 29 30 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81A00000000000000000000000000001600000003C608000000000000001F400001D00180000000C00C11B143FB096CA1000A2023267640082802B3100A01DF8A02844988828A2C0D951842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20F3N7.Na/c1-2-5-16-13-27-21(22(23,24)25)28-19(16)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20;/h3-4,6-11,13H,2,5,12H2,1H3,(H,26,27,28)(H,29,30,31,32); InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWDHKULHZZZSJD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.16299744 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20F3N7Na Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)F.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)F.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.16299744 33 0 0 0 0 0 0 0 2 -1