56849550 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 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 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 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 25 25 26 26 27 27 28 23 24 29 7 8 12 24 27 29 53 54 7 8 9 10 11 30 31 32 33 34 35 36 37 38 14 15 13 39 40 18 19 16 41 17 42 20 43 20 44 21 45 22 46 47 23 48 23 49 25 26 50 28 51 28 52 29 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 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 7 3 6 11 30 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 9.296 12.7602 4.9659 11.0281 13.6262 3.7412 4 4.7071 3.4824 2.7753 3.5 5.832 6.698 2.5 4 2 3.5 6.698 7.564 2.5 7.564 8.43 8.43 10.1621 10.1621 11.0281 11.8941 11.8941 12.7602 4.3774 4.5466 5.306 2.8835 3.3219 4.0812 2.9357 2.1764 2.6148 6.2305 5.4334 2.19 4.62 1.38 3.81 6.161 7.564 2.19 7.564 8.967 9.6251 11.0281 12.4311 14.1631 13.6262 -2.0919 0.9081 -0.5919 -2.0919 -0.5919 -1.299 -0.3331 -1.5579 -2.265 -1.0402 0.5329 -0.0919 -0.5919 0.5329 1.3989 1.3989 2.265 -1.5919 -0.0919 2.265 -2.0919 -0.5919 -1.5919 -1.5919 -0.5919 -0.0919 -1.5919 -0.5919 -0.0919 0.1588 -2.1567 -1.7183 -2.1045 -2.8638 -2.4254 -0.4413 -0.8798 -1.6391 0.383 0.383 -0.004 1.3989 1.3989 2.8019 -1.9019 0.5281 2.8019 -2.7119 -0.2819 -0.2819 0.5281 -1.9019 -0.2819 -1.2119 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 11 11 13 13 14 15 16 17 18 19 21 22 24 25 26 27 24 27 11 14 15 18 19 16 17 20 20 21 22 23 23 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B30000000000000000000000000005800000000003C608000000000000001D000001E00100000000E2CC19A043E8693481400A8023177540082882035222008D8213E6CD80C26FAC4F59B8E39A8E4C011C8E9C798D5C20F20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[[(2R)-3,3-dimethyl-2-phenyl-azetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[[(2R)-3,3-dimethyl-2-phenyl-1-azetidinyl]methyl]phenoxy]-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[[(2<I>R</I>)-3,3-dimethyl-2-phenylazetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[[(2R)-3,3-dimethyl-2-phenylazetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[[(2R)-3,3-dimethyl-2-phenyl-azetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[[(2R)-3,3-dimethyl-2-phenyl-azetidin-1-yl]methyl]phenoxy]nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O2/c1-24(2)16-27(22(24)18-6-4-3-5-7-18)15-17-8-11-20(12-9-17)29-21-13-10-19(14-26-21)23(25)28/h3-14,22H,15-16H2,1-2H3,(H2,25,28)/t22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SANDEZFLUQQASO-JOCHJYFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.19467705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CN(C1C2=CC=CC=C2)CC3=CC=C(C=C3)OC4=NC=C(C=C4)C(=O)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CN([C@@H]1C2=CC=CC=C2)CC3=CC=C(C=C3)OC4=NC=C(C=C4)C(=O)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.19467705 29 1 1 0 0 0 0 0 1 -1