9939609 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 16 9 9 9 9 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 19 27 46 47 47 47 18 20 12 17 19 20 21 23 18 19 22 25 26 13 16 14 48 49 15 50 51 16 52 53 18 20 54 55 22 56 57 58 59 24 60 61 28 29 30 62 63 31 64 65 35 66 67 33 68 34 69 70 71 72 73 74 75 33 34 36 76 77 37 38 39 40 41 78 42 79 43 80 44 81 46 82 46 83 45 84 45 85 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 6.3301 2 8.0622 9.0622 7.0622 8.0622 6.3301 8.0622 7.1962 7.1962 4.5981 8.9282 9.8744 10.458 9.8744 8.9282 8.0622 8.0622 7.1962 7.1962 6.3301 5.4641 8.0622 8.0622 4.5981 3.732 5.4641 8.9282 7.1962 3.732 2.866 8.0622 8.9282 7.1962 4.5981 8.0622 3.732 4.5981 8.9282 7.1962 2.866 3.732 8.9282 7.1962 8.0622 2.866 8.0622 10.4118 9.6234 10.9189 10.9189 9.6234 10.4118 8.6728 8.2742 6.7287 5.9316 5.0656 5.8626 8.2742 8.6728 5.2087 4.8101 3.3335 4.1306 5.0656 5.8626 9.4651 6.6592 4.042 3.1951 3.422 3.176 2.3291 2.556 9.4651 6.6592 3.732 5.135 9.4651 6.6592 2.3291 3.732 9.4651 6.6592 -4 -2.5 7 6 6 -7 -3 -4 -1.5 -5.5 -1 -4.5 -4.1953 -5 -5.8047 -5.5 -3 -6 -4.5 -2.5 -1 -1.5 -1 -0 -0 -1.5 -4.5 0.5 0.5 0.5 -1 2 1.5 1.5 -4 3 -4.5 -3 3.5 3.5 -4 -2.5 4.5 4.5 5 -3 6 -3.886 -3.6284 -5.4147 -4.5853 -6.3716 -6.114 -3.1077 -2.4174 -0.5251 -0.5251 -1.975 -1.975 -1.5826 -0.8923 -0.1077 0.5826 -1.975 -1.975 -4.975 -4.975 0.19 0.19 1.0369 0.81 -0.0369 -0.4631 -0.69 -1.5369 1.81 1.81 -5.12 -2.69 3.19 3.19 -4.31 -1.88 4.81 4.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 16 24 24 28 29 32 32 35 35 36 36 37 38 39 40 41 42 43 44 12 19 18 19 16 18 28 29 33 34 33 34 37 38 39 40 41 42 43 44 46 46 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB1C04000000000000000000000000001000000003060C1000000000040015000001F04000000000C08C5D81CB30083000008A802255274008210016000100988018804C8086032A099319420086086008889471888C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylthio]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5<I>H</I>-cyclopenta[d]pyrimidin-1-yl]-<I>N</I>-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxidanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorobenzyl)thio]-4-keto-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[4-[4-(trifluoromethyl)phenyl]benzyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDPFJWLDPVQCAJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 666.26516029 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H38F4N4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 666.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 666.26516029 47 0 0 0 0 0 0 0 1 -1