71295788 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 9 9 9 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 22 23 23 23 24 24 25 25 26 27 27 28 28 29 30 31 33 33 34 34 35 35 36 36 38 38 38 38 32 37 58 39 59 39 15 29 45 19 32 46 18 26 18 29 24 32 53 14 15 20 16 17 18 21 40 22 41 21 22 26 42 43 44 25 27 28 30 31 33 34 47 30 48 31 49 50 51 52 35 54 36 55 37 56 37 57 39 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 12.309 11.9429 13.309 5.1962 0 14.541 13.675 8.7404 6.9282 6.9282 8.7404 6.0622 6.9282 6.9282 7.7942 7.7942 6.0622 7.7942 6.9282 6.0622 7.7942 6.0622 3.4641 5.1962 2.5981 6.0622 3.4641 4.3301 9.3241 4.3301 5.1962 6.0622 2.5981 1.732 1.732 0.866 0.866 12.809 13.675 8.3312 5.5252 5.5252 8.3312 5.5252 8.9331 7.4651 5.5252 2.9272 4.3301 9.9441 4.3301 5.7331 6.5991 3.135 1.732 1.732 0.3291 0 15.0779 6.359 4.993 4.627 6 11 5.493 6.993 1.8047 6 0 0.1953 7.5 2 3 1.5 3.5 3.5 0.5 5 1.5 4.5 4.5 9 8 9.5 0.5 8 9.5 1 7.5 9 6.5 10.5 9 11 9.5 10.5 5.493 5.993 3.19 3.19 1.81 4.81 4.81 2.394 6.31 0.19 7.69 10.12 1 6.88 9.31 7.81 10.81 8.38 11.62 9.19 11.62 5.803 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 13 13 14 14 15 16 17 19 19 20 23 23 24 24 25 25 27 28 33 34 35 36 15 29 18 26 18 29 15 20 16 17 18 21 22 21 22 26 27 28 30 31 33 34 30 31 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 693 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9800000000000000000000000000001600000003C60C100000000005801FC00001F00100800000C0CC19F143DFEBEC99200A80336F77C0082802DB132A009D9A03E7C98886EE2C299939470086CD413C8D82790C0F00EA8000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1<I>H</I>-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H19N5O2.C2HF3O2/c31-21-11-5-17(6-12-21)16-1-7-19(8-2-16)29-25(32)30-20-9-3-18(4-10-20)22-13-14-26-24-23(22)27-15-28-24;3-2(4,5)1(6)7/h1-15,31H,(H,26,27,28)(H2,29,30,32);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AQUILNPBZWGANH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.14673862 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H20F3N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.14673862 39 0 0 0 0 0 0 0 2 -1