67195506 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 17 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 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 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 18 19 20 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 30 30 31 32 33 33 34 34 35 36 29 31 32 12 45 14 47 21 10 13 15 15 20 19 21 26 11 14 37 12 38 39 13 40 41 42 43 44 16 17 46 19 23 21 22 24 25 20 48 27 28 29 30 49 50 51 52 53 54 55 56 57 32 58 31 59 33 34 60 35 35 36 61 36 62 63 64 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 10 7 11 14 37 1 1 12 4 13 11 40 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 10.6603 2 3.732 13.2375 10.2295 6.3301 10.6603 8.9282 7.1962 10.7648 11.7429 12.2429 11.5738 10.0216 9.7942 9.7942 8.9282 5.4641 8.0622 8.0622 6.3301 4.5981 8.9282 4.9641 5.9641 7.1962 4.5981 3.732 9.7942 8.0622 2.866 3.732 9.7942 8.0622 2.866 8.9282 10.186 11.5513 12.3093 12.4651 12.0754 11.2638 9.6931 9.4468 13.6019 10.3312 9.7688 7.5252 4.4272 4.6541 5.501 6.501 6.2741 5.4272 7.8162 7.1962 6.5762 5.135 3.732 7.5252 10.3312 7.5252 2.3291 8.9282 2.0283 1.0283 4.0283 -1.2035 -3.6135 -0.4717 -0.9717 -0.9717 1.0283 -1.9662 -2.1741 -1.3081 -0.5649 -2.6353 -0.4717 0.5283 1.0283 1.0283 0.5283 -0.4717 0.5283 1.5283 2.0283 0.1623 1.8944 2.0283 2.5283 1.0283 2.5283 2.5283 1.5283 3.0283 3.5283 3.5283 2.5283 4.0283 -1.744 -2.7638 -2.4263 -0.7293 -0.2005 -0.028 -2.1095 -2.8676 -1.7051 0.8383 -4.0283 -0.7817 0.4723 -0.3746 -0.1477 1.5844 2.4313 2.2044 2.0283 2.6483 2.0283 2.8383 0.4083 2.2183 3.8383 3.8383 2.8383 4.6483 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 12 15 16 17 19 22 22 23 23 27 28 29 30 31 32 33 34 15 20 14 4 16 17 19 20 27 28 29 30 32 31 33 34 35 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B31800400000000000000000000000001600000003C608000000000000001D000001F02000800000E3EE19A2E3FF093081200A8023777740082802931172009D8213876988A7072C19F919460086E8602D8C827D898C28F80000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-2-(3,5-difluorophenyl)-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-2-(3,5-difluorophenyl)-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(2-chlorophenyl)-6-[(2<I>S</I>,4<I>R</I>)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-(3,5-difluorophenyl)-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-(3,5-difluorophenyl)-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(fluoranyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S,4R)-2-(hydroxymethyl)-4-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 N-[4-(2-chlorophenyl)-6-[(2S,4R)-4-hydroxy-2-methylol-pyrrolidino]-3-pyridyl]-2-(3,5-difluorophenyl)-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28ClF2N3O3/c1-27(2,16-8-17(29)10-18(30)9-16)26(36)32(3)24-13-31-25(33-14-20(35)11-19(33)15-34)12-22(24)21-6-4-5-7-23(21)28/h4-10,12-13,19-20,34-35H,11,14-15H2,1-3H3/t19-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DQCODEVYMRMUFS-VQTJNVASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.1787258 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28ClF2N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C1=CC(=CC(=C1)F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CC(CC4CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C1=CC(=CC(=C1)F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4C[C@@H](C[C@H]4CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.1787258 36 2 2 0 0 0 0 0 1 -1