16063767 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 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 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 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 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 28 28 28 30 30 31 31 31 32 32 33 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 39 40 40 42 42 43 43 44 41 45 45 45 46 46 46 21 62 29 14 15 17 18 20 22 22 26 25 29 31 16 18 47 20 21 48 19 49 50 19 51 52 53 54 55 56 57 58 59 60 23 24 61 25 27 26 63 30 33 29 32 34 35 36 39 64 65 66 37 38 40 67 68 69 70 71 72 73 41 76 42 74 43 75 77 78 79 41 80 44 46 44 45 81 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 14 10 18 16 47 2 1 15 10 21 20 48 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 80 81 4.5981 4.5981 3.5981 5.5981 2 2.366 3.366 10.6603 8.0622 12.3923 10.6603 9.7942 7.1962 12.3923 11.5263 13.3385 13.3385 11.5263 13.9221 10.6603 11.5263 9.7942 8.9282 8.0622 8.0622 8.9282 7.1962 6.3301 7.1962 7.1962 6.3301 5.4641 6.3301 6.8301 5.8301 6.3301 4.5981 5.4641 8.0622 5.4641 5.4641 3.732 4.5981 3.732 4.5981 2.866 12.4823 12.0632 13.0875 13.8759 13.8759 13.0875 11.1278 11.9248 14.383 14.383 10.4482 10.0497 12.1369 11.7383 8.9282 10.6603 8.9282 6.6401 5.7932 6.0201 6.3301 6.2932 7.1401 7.3671 6.3671 5.5201 5.2932 4.5981 6.001 6.3301 8.3722 8.5991 7.7522 4.9272 3.1951 3.44 -5.56 -4.56 -4.56 -1.06 -2.426 -0.694 4.94 -1.56 2.94 1.94 0.44 -0.06 1.94 3.44 1.6353 3.2447 1.44 2.44 2.94 4.44 1.44 1.94 1.44 0.44 -0.06 1.94 -1.56 -1.06 2.94 0.44 -2.06 1.44 -2.426 -0.694 3.44 -1.56 -3.06 3.44 1.94 2.94 -2.06 -3.56 -3.06 -4.56 -1.56 1.0948 3.75 1.0684 1.326 3.554 3.8116 0.9651 0.9651 2.0253 2.8547 3.5226 2.8323 4.3323 5.0226 2.56 5.56 -0.68 0.9769 0.75 -0.0969 0.82 -2.736 -2.963 -2.116 -0.384 -0.157 -1.004 -0.94 -3.37 4.06 2.9031 3.75 3.9769 1.63 -3.37 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 22 23 24 25 27 27 30 32 32 33 36 37 38 40 42 43 22 26 47 21 23 24 25 26 30 33 36 37 38 40 41 42 43 41 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB1C00000000000000000000000000001600000003C788100000000005801D000001F00000800000E28E19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[(4R,8aR)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[(4R,8aR)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[6-[(4<I>R</I>,8<I>a</I><I>R</I>)-4-(hydroxymethyl)-3,4,6,7,8,8<I>a</I>-hexahydro-1<I>H</I>-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[(4R,8aR)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[(4R,8aR)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoranyl-2-methyl-phenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[(4R,8aR)-4-methylol-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H35F7N4O2/c1-19-10-23(34)7-8-26(19)27-14-29(43-16-24-6-5-9-44(24)25(17-43)18-45)41-15-28(27)42(4)30(46)31(2,3)20-11-21(32(35,36)37)13-22(12-20)33(38,39)40/h7-8,10-15,24-25,45H,5-6,9,16-18H2,1-4H3/t24-,25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UXCBTZDZHHGJKO-JWQCQUIFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.26482351 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H35F7N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.6 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)N4CC5CCCN5C(C4)CO 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)N4C[C@H]5CCCN5[C@H](C4)CO 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 2021.05.07 652.26482351 46 2 2 0 0 0 0 0 1 -1