11314340 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 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 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 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 22 23 24 25 25 26 26 27 8 16 6 34 35 4 15 41 12 23 24 7 8 28 9 29 30 31 32 20 21 12 13 15 13 14 17 18 33 19 23 22 19 24 18 36 37 38 25 39 26 40 42 43 44 45 46 27 47 27 48 49 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 6 2 7 8 28 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 7.1962 5.4641 13.9221 13.3385 8.9282 5.4641 4.5981 6.3301 3.732 12.3923 10.6603 12.3923 11.5263 9.7942 13.3385 8.0622 10.6603 11.5263 8.9282 3.732 2.866 13.6492 9.7942 8.0622 2.866 2 2 6.001 4.9966 4.1996 6.7287 5.9316 11.5263 6.001 4.9272 10.1233 11.5263 8.9282 4.269 2.866 14.5421 14.2385 13.8418 13.0599 10.3312 7.5252 2.866 1.4631 1.4631 -0.25 -1.25 -0.75 -1.5547 1.75 -0.25 0.25 0.25 -0.25 -0.25 -0.25 -1.25 0.25 0.25 0.0547 0.25 -1.25 -1.75 -0.25 -1.25 0.25 1.0052 1.25 1.25 -1.75 -0.25 -1.25 -0.56 0.7249 0.7249 0.7249 0.7249 0.87 -1.56 -1.56 -1.56 -2.37 -0.87 -1.56 0.87 -0.75 0.8126 1.5946 1.1979 1.56 1.56 -2.37 0.06 -1.56 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 9 9 10 10 10 11 11 12 14 14 16 16 17 20 21 25 26 4 15 12 23 24 2 20 21 12 13 15 13 17 18 19 23 19 24 18 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003C608000000000005801FC00001E00180000000C2CE19E063EC6F26B1400A20334674404928C2031622018F9A03F6C980E26E2C4F1DB87BC28E4D811D8E807B0C0E00E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridyl]oxy]-3-phenyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenyl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-1-[5-(3-methyl-2<I>H</I>-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-phenylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-phenyl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S)-1-benzyl-2-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridyl]oxy]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BPNUQXPIQBZCMR-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.17936134 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CC=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CC=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.17936134 27 1 1 0 0 0 0 0 1 2