16064039 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 9 9 9 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 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 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 25 26 26 26 26 27 27 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 38 39 39 40 40 41 41 42 43 44 44 44 45 45 45 15 58 28 14 16 19 18 20 21 21 25 24 28 33 15 18 46 17 47 17 48 49 50 51 52 53 20 54 55 56 57 22 23 59 24 27 25 60 28 29 31 32 30 34 35 36 37 38 61 62 63 64 65 66 67 68 69 41 70 39 71 40 72 43 73 74 75 76 42 45 42 44 43 77 78 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 1 1 1 1 2 1 2 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 1 1 1 14 10 15 18 46 3 1 15 8 17 14 47 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 4.5981 2 2.366 3.366 4.5981 3.5981 5.5981 13.6492 8.0622 12.3923 10.6603 9.7942 7.1962 12.3923 13.3385 13.3385 13.9221 11.5263 11.5263 10.6603 9.7942 8.9282 8.0622 8.0622 8.9282 6.3301 7.1962 7.1962 5.4641 7.1962 6.8301 5.8301 6.3301 6.3301 5.4641 4.5981 6.3301 8.0622 4.5981 3.732 5.4641 3.732 5.4641 2.866 4.5981 12.4579 13.951 13.8759 13.0875 14.383 14.383 11.1278 11.9248 11.9248 11.1278 10.4482 10.0497 14.2559 8.9282 8.9282 6.2932 7.1401 7.3671 6.3671 5.5201 5.2932 6.6401 5.7932 6.0201 6.3301 6.001 4.5981 6.3301 8.3722 8.5991 7.7522 4.9272 3.1951 4.5 -0 -1.366 0.366 -4.5 -3.5 -3.5 1.7448 -0.5 4 3 1.5 1 3 2.6953 4.3047 3.5 2.5 4.5 4 2.5 3 2.5 1.5 1 -0.5 3 0 -1 4 -1.366 0.366 1.5 2.5 -2 -0.5 4.5 4.5 -2.5 -1 3 -2 4 -0.5 -3.5 2.3835 2.5991 4.614 4.8716 3.0853 3.9147 2.025 2.025 4.975 4.975 4.5826 3.8923 1.6169 3.62 0.38 -1.676 -1.903 -1.056 0.676 0.903 0.056 2.0369 1.81 0.9631 1.88 -2.31 0.12 5.12 3.9631 4.81 5.0369 2.69 -2.31 8 8 3 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 21 22 23 24 27 27 29 29 30 34 35 36 37 39 40 41 21 25 18 8 22 23 24 25 30 34 35 36 37 41 39 40 43 42 42 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB1C00000000000000000000000000001600000003C788100000000005801D000001F00000800000E3CE19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-phenyl)-6-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-[4-(4-fluoro-2-methylphenyl)-6-[(8<I>S</I>)-8-hydroxy-3,4,6,7,8,8<I>a</I>-hexahydro-1<I>H</I>-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-yl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[(8S)-8-oxidanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-yl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methyl-phenyl)-6-[(8S)-8-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-pyridyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H33F7N4O2/c1-18-11-22(33)5-6-23(18)24-15-28(43-10-9-42-8-7-27(44)26(42)17-43)40-16-25(24)41(4)29(45)30(2,3)19-12-20(31(34,35)36)14-21(13-19)32(37,38)39/h5-6,11-16,26-27,44H,7-10,17H2,1-4H3/t26?,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUEBLCGUMDEZGV-GEVKEYJPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.24917344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H33F7N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5CCC(C5C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5CC[C@@H](C5C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 638.24917344 45 2 1 1 0 0 0 0 1 -1