69378954 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 9 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 15 16 17 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 34 35 35 35 36 7 46 18 7 10 12 12 17 16 18 23 8 11 9 37 38 10 39 40 41 42 43 44 45 13 14 47 16 20 18 19 21 22 17 48 24 25 26 27 49 50 51 52 53 54 55 56 57 28 58 29 59 31 32 33 60 30 34 30 35 61 36 62 63 64 65 36 66 67 68 69 70 71 72 1 1 1 2 1 1 1 2 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 2 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 1 1 1 1 1 1 7 2 4 8 11 3 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 8.9282 12.3169 6.3301 10.6603 8.9282 7.1962 11.5738 12.2429 11.7429 10.7648 11.1671 9.7942 9.7942 8.9282 5.4641 8.0622 8.0622 6.3301 4.5981 8.9282 4.9641 5.9641 7.1962 3.732 4.5981 9.7942 8.0622 2.866 3.732 2.866 9.7942 10.6603 8.0622 2 3.732 8.9282 12.7445 12.6578 11.5513 12.3093 10.1448 10.7 11.7335 10.9149 10.6007 12.9066 10.3312 7.5252 4.4272 4.6541 5.501 6.501 6.2741 5.4272 7.8162 7.1962 6.5762 3.732 5.135 7.5252 2.3291 10.3312 10.3503 11.1972 10.9703 7.5252 1.69 1.4631 2.31 4.352 3.732 3.112 3.6012 -1.3229 -1.8988 -2.3988 -2.3988 -0.3988 -1.992 -2.7352 -3.6012 -3.3933 -1.0785 -1.8988 -0.8988 -0.3988 -0.3988 -0.8988 -1.8988 -0.8988 0.1012 0.6012 -1.2648 0.4672 0.6012 -0.3988 1.1012 1.1012 1.1012 0.1012 1.6012 1.1012 2.1012 0.6012 2.1012 -0.3988 2.6012 2.6012 -3.0996 -2.2744 -4.1909 -3.8534 -3.3933 -4.0099 -0.8263 -0.5121 -1.3307 -1.5145 -0.5888 -2.2088 -0.9548 -1.8017 -1.5748 0.1572 1.0042 0.7772 0.6012 1.2212 0.6012 -1.0188 1.4112 0.7912 1.4112 2.4112 0.0643 0.2912 1.1382 2.4112 0.1382 -0.7088 -0.9357 2.6012 3.2212 2.6012 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 12 13 14 16 19 19 20 20 24 25 26 27 28 29 31 33 12 17 2 13 14 16 17 24 25 26 27 28 29 31 33 30 30 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 767 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371F07B31000000000000000000000000000001600000003C608000000000000001D000001F00000800000E0CC19A0C3FF093081200A8023777740082802931122009D821387498886072C09D919460086C8602C8C8273888C08F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,5-dimethylphenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-(2-hydroxy-2-methyl-pyrrolidin-1-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-dimethylphenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-(2-hydroxy-2-methyl-1-pyrrolidinyl)-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,5-dimethylphenyl)-<I>N</I>-[4-(4-fluoro-2-methylphenyl)-6-(2-hydroxy-2-methylpyrrolidin-1-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-dimethylphenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-(2-hydroxy-2-methylpyrrolidin-1-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-dimethylphenyl)-N-[4-(4-fluoranyl-2-methyl-phenyl)-6-(2-methyl-2-oxidanyl-pyrrolidin-1-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-dimethylphenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-(2-hydroxy-2-methyl-pyrrolidino)-3-pyridyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H36FN3O2/c1-19-13-20(2)15-22(14-19)29(4,5)28(35)33(7)26-18-32-27(34-12-8-11-30(34,6)36)17-25(26)24-10-9-23(31)16-21(24)3/h9-10,13-18,36H,8,11-12H2,1-7H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWNQAAYSPBMKDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.27915556 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H36FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=C(C=C(C=C3)F)C)N4CCCC4(C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)C(C)(C)C(=O)N(C)C2=CN=C(C=C2C3=C(C=C(C=C3)F)C)N4CCCC4(C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.27915556 36 1 0 1 0 0 0 0 1 -1