70678251 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 17 9 9 9 9 9 9 9 8 8 8 8 8 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 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 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 21 21 21 22 22 24 24 24 25 25 25 27 27 28 28 29 29 29 30 31 31 31 32 32 33 34 34 35 35 35 36 36 37 37 38 38 38 39 39 39 40 40 41 41 43 44 42 22 43 43 43 44 44 44 30 45 78 46 79 45 46 23 24 25 27 28 30 23 33 26 33 32 35 66 20 21 29 47 23 26 22 48 49 26 50 27 51 52 28 53 54 55 56 57 58 59 60 61 31 32 34 62 63 64 65 36 37 38 39 67 40 68 41 69 70 71 72 73 74 75 42 76 42 77 45 46 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 19 20 21 29 47 1 1 22 2 26 21 50 2 1 31 30 34 32 62 2 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 4.001 6.99 9.7228 10.0888 11.0888 9.7228 10.0888 11.0888 5.7331 12.3209 12.3209 11.4548 11.4548 4.8671 4.8671 4.001 4.8671 2.269 6.6793 5.7331 7.2629 6.6793 4.8671 4.001 5.7331 5.7331 4.001 5.7331 6.99 4.8671 4.001 3.135 4.001 4.001 1.403 3.135 4.8671 0.5369 1.403 3.135 4.8671 4.001 10.5888 10.5888 11.4548 11.4548 6.2418 7.7238 7.7238 6.2418 3.3905 3.789 5.9451 6.3437 3.789 3.3905 6.3437 5.9451 7.5793 7.1826 6.4006 4.001 2.7365 3.5335 3.4641 2.269 1.403 2.5981 5.404 0.8469 0 0.2269 0.783 1.403 2.023 2.5981 5.404 12.8578 12.8578 11.2553 0 2.6281 3.9942 2.2621 6.9932 8.3592 6.6271 7.2552 3.1281 7.4932 4.6281 8.9932 3.7552 5.7552 2.2553 0.7553 7.2552 2.56 2.2553 1.7552 0.9505 2.7553 4.2552 4.2552 1.2552 5.2552 5.2552 3.5105 6.7552 7.2552 6.7552 1.2552 8.2552 6.7552 8.7552 8.7552 7.2552 5.7552 9.7552 9.7552 10.2553 3.1281 7.4932 3.6281 7.9932 2.9993 1.3405 2.17 0.5112 4.3629 3.6726 3.6726 4.3629 5.8379 5.1476 5.1476 5.8379 3.3179 4.0998 3.7031 6.6352 6.2803 6.2803 0.9453 7.8752 7.3752 8.4452 8.4452 7.7922 7.5652 6.7183 5.7552 5.1352 5.7552 10.0653 10.0653 3.4381 7.8032 8 8 8 8 6 8 8 5 6 8 8 8 8 8 8 16 16 17 17 19 20 20 22 31 34 34 36 37 40 41 23 33 26 33 29 23 26 2 32 36 37 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9C00400000000000000000000000001800000003C588000000000005801C000001F02100800000D2AC19E3437B897C81200A80327F37C008280293105A009D8A138469888683AC1DFD1942408689602C8C8271888C08E84000000000000000800000000000000200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(isopropylamino)propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1-piperazinyl]-3-(propan-2-ylamino)-1-propanone;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-(4-chlorophenyl)-1-[4-[(5<I>R</I>,7<I>R</I>)-7-fluoro-5-methyl-6,7-dihydro-5<I>H</I>-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoranyl-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazino]-3-(isopropylamino)propan-1-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H31ClFN5O.2C2HF3O2/c1-15(2)27-13-19(17-4-6-18(25)7-5-17)24(32)31-10-8-30(9-11-31)23-21-16(3)12-20(26)22(21)28-14-29-23;2*3-2(4,5)1(6)7/h4-7,14-16,19-20,27H,8-13H2,1-3H3;2*(H,6,7)/t16-,19-,20-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGNQNYCFMNPQTR-VISIQVHMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 687.2058440 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H33ClF7N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 688.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)Cl)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 687.2058440 46 3 3 0 0 0 0 0 3 -1