16194171 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 9 9 9 9 9 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 18 18 18 19 19 19 20 21 21 22 22 22 23 24 24 26 26 27 27 28 29 29 30 31 32 33 34 23 30 31 32 33 17 25 12 14 16 10 17 22 20 25 29 50 13 18 15 17 15 19 20 21 35 36 37 38 39 40 41 42 43 23 24 25 44 45 26 27 46 28 47 28 48 49 30 31 33 32 34 34 51 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 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 14.3241 3.732 5.4641 3.732 2 8.9282 6.3301 11.3241 8.0622 8.0622 5.4641 10.7404 9.7942 10.7404 9.7942 12.3241 8.9282 11.0511 11.0511 8.9282 12.8241 7.1962 13.8241 12.3241 6.3301 14.3241 12.8241 13.8241 4.5981 3.732 4.5981 3.732 2.866 2.866 12.9067 12.2164 11.6404 11.2437 10.4618 10.4618 11.2437 11.6404 8.9282 7.5947 6.7976 11.7041 14.9441 12.5141 14.1341 5.4641 2.3291 0.299 2.299 -0.701 -1.701 1.299 2.299 -0.201 0.299 0.799 -0.201 1.299 1.1038 0.799 -0.5057 -0.201 0.299 1.299 2.0543 -1.4562 -0.701 -0.567 1.299 -0.567 -1.433 0.799 -1.433 -2.299 -2.299 0.799 1.299 -0.201 -0.701 0.799 -0.201 0.5111 0.9096 1.8617 2.6436 2.2469 -1.6488 -2.0455 -1.2636 -1.321 1.774 1.774 -1.433 -1.433 -2.836 -2.836 1.919 -0.511 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 12 13 13 14 15 21 21 23 24 26 27 29 29 30 31 32 33 12 14 10 17 20 13 15 17 15 20 23 24 26 27 28 28 30 31 33 32 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1C000000000000000000000000000016000000030608000000000004001D000001F00180000000C08C19E0C32C093CC1000A803357354009280202500201AD821B844D808607AC0D5B1942188609E00C8C9471C80000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-3-pyrrolo[3,4-d]pyridazinyl]-N-(2,3,5,6-tetrafluorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-<I>N</I>-(2,3,5,6-tetrafluorophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxidanylidene-pyrrolo[3,4-d]pyridazin-3-yl]-N-[2,3,5,6-tetrakis(fluoranyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-(2-fluorobenzyl)-4-keto-5,7-dimethyl-pyrrolo[3,4-d]pyridazin-3-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H17F5N4O2/c1-11-14-8-29-32(10-18(33)30-22-20(27)16(25)7-17(26)21(22)28)23(34)19(14)12(2)31(11)9-13-5-3-4-6-15(13)24/h3-8H,9-10H2,1-2H3,(H,30,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BESGEGPRGYRHQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.12716661 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H17F5N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=NN(C(=O)C2=C(N1CC3=CC=CC=C3F)C)CC(=O)NC4=C(C(=CC(=C4F)F)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=NN(C(=O)C2=C(N1CC3=CC=CC=C3F)C)CC(=O)NC4=C(C(=CC(=C4F)F)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.12716661 34 0 0 0 0 0 0 0 1 -1