70319589 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 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 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 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 14 15 15 16 16 17 17 18 20 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 34 15 24 19 20 10 11 13 13 14 13 20 42 11 18 19 22 44 27 59 60 12 35 36 14 15 37 38 16 39 40 17 41 18 19 43 21 25 26 23 45 46 28 29 48 49 50 27 47 30 51 31 32 52 33 53 31 54 55 34 56 34 57 58 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 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 60 9.1601 6.3301 11.458 9.8744 9.8744 11.458 8.0622 5.4641 14.958 10.1851 8.9282 9.5172 10.458 8.9282 9.8279 8.0622 7.1962 7.1962 6.3301 11.958 12.958 4.5981 3.732 9.4707 13.458 13.458 14.458 2.866 3.732 14.458 14.958 2 2.866 2 10.5676 10.732 9.1347 8.9703 10.2105 10.3748 8.0622 11.768 6.6592 5.4641 4.9966 4.1996 13.148 8.8814 9.6633 10.06 13.148 2.866 4.269 14.768 15.578 1.4631 2.866 1.4631 15.578 14.648 -2.6219 3.5724 3.3045 0.7677 2.3772 1.5724 0.5724 2.0724 0.7064 -0.1828 1.0724 -0.9271 1.5724 2.0724 -1.8776 2.5724 2.0724 1.0724 2.5724 2.4385 2.4385 2.5724 2.0724 -3.5724 1.5724 3.3045 1.5724 2.5724 1.0724 3.3045 2.4385 2.0724 0.5724 1.0724 -0.6707 0.1092 -0.4392 -1.2191 -2.3655 -1.5856 3.1924 1.0355 0.7624 1.4524 3.0474 3.0474 1.0355 -3.7651 -4.1618 -3.3798 3.8414 3.1924 0.7624 3.8414 2.4385 2.3824 -0.0476 0.7624 0.7064 0.1695 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 11 14 16 17 21 21 23 23 25 26 27 28 29 30 32 33 11 13 13 14 11 18 14 16 17 18 25 26 28 29 27 30 31 32 33 31 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C08E19F063FF0BFCC1400A8033777740082802D3512A009D8A13874D88868FAC0DD919421886A9702C8C9E71C89008E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-aminobenzoyl)amino]-N-benzyl-3-(3-methoxypropyl)imidazo[4,5-b]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(3-aminophenyl)-oxomethyl]amino]-3-(3-methoxypropyl)-N-(phenylmethyl)-6-imidazo[4,5-b]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-aminobenzoyl)amino]-<I>N</I>-benzyl-3-(3-methoxypropyl)imidazo[4,5-b]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-aminobenzoyl)amino]-N-benzyl-3-(3-methoxypropyl)imidazo[4,5-b]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-aminophenyl)carbonylamino]-3-(3-methoxypropyl)-N-(phenylmethyl)imidazo[4,5-b]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3-aminobenzoyl)amino]-N-benzyl-3-(3-methoxypropyl)imidazo[4,5-b]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26N6O3/c1-34-12-6-11-31-22-21(29-25(31)30-24(33)18-9-5-10-20(26)13-18)14-19(16-27-22)23(32)28-15-17-7-3-2-4-8-17/h2-5,7-10,13-14,16H,6,11-12,15,26H2,1H3,(H,28,32)(H,29,30,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CCQYHZUEPURPAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.20663871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCN1C2=C(C=C(C=N2)C(=O)NCC3=CC=CC=C3)N=C1NC(=O)C4=CC(=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCCN1C2=C(C=C(C=N2)C(=O)NCC3=CC=CC=C3)N=C1NC(=O)C4=CC(=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.20663871 34 0 0 0 0 0 0 0 1 -1