10152654 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 16 9 9 9 9 8 8 8 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 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 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 26 26 27 27 27 28 29 30 30 31 31 32 32 33 33 34 35 36 36 36 7 8 33 36 19 24 24 24 16 12 16 41 15 20 45 17 13 14 17 14 37 38 39 40 16 18 42 19 43 44 21 22 23 24 46 47 48 49 50 51 52 25 26 28 53 29 54 28 29 30 55 56 31 32 34 57 35 58 34 35 59 60 61 62 63 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 3 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 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 15 10 18 16 42 2 1 20 10 23 24 46 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 3.732 3.732 2 3.366 2.366 5.4641 4.732 2.732 6.3301 4.5981 8.9282 7.1962 6.6962 7.6962 4.5981 5.4641 8.0622 3.732 3.732 3.732 2.732 4.732 3.732 2.866 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 6.5885 6.1135 8.2788 7.8038 6.3301 5.135 3.1215 3.52 5.135 3.732 2.732 2.112 2.732 4.732 5.352 4.732 2.3291 5.135 2.3291 5.135 2.3291 5.135 2.3291 5.135 3.112 3.732 4.352 -5 6 3 3.366 1.634 5 -5 -5 3.5 2.5 3 4 4.866 4.866 3.5 4 3.5 4 5 2 5 5 1 2.5 0.5 0.5 -1 -0.5 -0.5 -2 -2.5 -2.5 -4 -3.5 -3.5 -6 5.4766 4.654 4.654 5.4766 2.88 3.19 4.1077 3.4174 2.19 2.62 5.62 5 4.38 4.38 5 5.62 0.81 0.81 -0.81 -0.81 -2.19 -2.19 -3.81 -3.81 -6 -6.62 -6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 15 20 23 23 25 26 27 27 30 30 31 32 33 33 10 10 25 26 28 29 28 29 31 32 34 35 34 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 934 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31C0400000000000000000001800000000000000306000000000000000014000001F04100000000CA8C1D814B20182C0000A980621521070C2000020081008889988048808E032A0913194200860940088880F1880C00ED000000000000000A000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-<I>N</I>-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1<I>S</I>)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-(1-cyanocyclopropyl)-4-fluoranyl-4-methyl-2-[[(1S)-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-mesylphenyl)phenyl]ethyl]amino]valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWIVDMJALNEADT-SFTDATJTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.17092555 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H27F4N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.17092555 36 2 2 0 0 0 0 0 1 -1