65799 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 82 83 84 16 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 2 3 3 6 7 7 7 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 21 22 22 22 23 23 23 24 25 25 27 27 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 37 38 38 38 39 41 41 41 42 42 42 4 5 8 20 19 24 25 40 13 19 54 19 55 10 26 38 28 26 39 35 40 78 14 15 43 16 44 45 17 46 47 18 48 49 18 50 51 52 53 29 30 22 33 34 56 25 57 58 24 26 28 27 59 60 39 40 41 36 61 37 62 32 36 37 35 63 64 65 66 67 68 69 70 71 72 73 74 42 75 76 77 79 80 81 82 83 84 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 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 82 83 84 7.1962 5.4641 14.9904 6.6962 7.6962 13.2583 4.5981 6.3301 16.8026 17.3862 14.9904 12.3923 3.732 2.866 3.732 2 2.866 2 5.4641 8.0622 16.7224 15.8564 15.8564 14.9904 15.8564 15.8564 14.1244 16.8026 8.9282 8.0622 9.7942 10.6603 16.7224 17.5885 11.5263 9.7942 8.9282 17.1133 14.1244 13.2583 17.1133 18.0918 3.732 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 4.5981 6.3301 16.1855 15.6444 15.2458 16.0685 16.467 8.9282 7.5252 10.2617 11.0588 17.3424 16.7224 16.1024 17.2785 18.1254 17.8985 11.9248 11.1278 10.3312 8.9282 16.4995 17.0927 13.5874 12.3923 17.7026 17.3059 16.524 17.9639 18.6985 18.2197 0.9807 -0.0193 0.4807 0.1147 1.8468 0.4807 1.4807 1.4807 -2.324 -1.5193 -2.5193 -1.0193 0.9807 1.4807 -0.0193 0.9807 -0.5193 -0.0193 0.9807 0.4807 2.4807 1.9807 -1.0193 -0.5193 0.9807 -2.0193 -1.0193 -0.7145 0.9807 -0.5193 -0.5193 -1.0193 3.4807 1.9807 -0.5193 0.4807 -1.0193 -3.2745 -2.0193 -0.5193 0.236 -3.4807 1.6007 1.9557 1.9557 -0.6019 0.0884 1.5634 0.8731 -0.9942 -0.9942 0.0884 -0.6019 2.1007 2.1007 2.7907 2.5633 1.8731 0.3981 1.0884 1.6007 -0.8293 -1.4942 -1.4942 3.4807 4.1007 3.4807 1.4438 1.6707 2.5177 -0.0443 -0.0443 0.7907 -1.6393 -3.3619 -3.8942 -2.3293 -1.6393 0.0434 0.8253 0.4286 -4.0874 -3.6086 -2.8741 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 20 20 23 23 23 24 27 29 30 31 31 10 26 28 26 39 29 30 24 26 28 27 39 36 37 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 977 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8004000000000000000000000000001600000003C608000000000005801FC00001E04184000000D2CE1DF063FB7DEC81402AA0337777470D28C3B35A0A01DD8B93C4CD88C2E7EC4FDDB86BDE8EEBE1AC8E9E71889801E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-4-isopentyloxy-3-methyl-pyrazolo[3,4-b]pyridine-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[[(cyclohexylamino)-oxomethyl]sulfamoyl]phenyl]ethyl]-1-ethyl-3-methyl-4-(3-methylbutoxy)-5-pyrazolo[3,4-b]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-3-methyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridine-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-3-methyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridine-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-3-methyl-4-(3-methylbutoxy)pyrazolo[3,4-b]pyridine-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-4-isoamoxy-3-methyl-pyrazolo[3,4-b]pyridine-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H42N6O5S/c1-5-36-28-26(21(4)34-36)27(41-18-16-20(2)3)25(19-32-28)29(37)31-17-15-22-11-13-24(14-12-22)42(39,40)35-30(38)33-23-9-7-6-8-10-23/h11-14,19-20,23H,5-10,15-18H2,1-4H3,(H,31,37)(H2,33,35,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DIBGLVNSPMMGHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.29373964 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H42N6O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=NC=C(C(=C2C(=N1)C)OCCC(C)C)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=NC=C(C(=C2C(=N1)C)OCCC(C)C)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.29373964 42 0 0 0 0 0 0 0 1 -1