69924254 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 17 16 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 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 23 23 25 25 25 26 26 27 28 28 29 30 30 31 33 34 34 35 35 36 33 36 18 11 31 32 61 32 12 17 18 15 16 47 19 23 25 24 29 27 13 14 37 15 38 39 16 40 41 42 43 44 45 20 21 46 19 22 48 49 50 51 52 53 24 54 24 26 27 55 56 28 57 30 29 58 32 31 59 33 34 35 60 36 62 1 1 1 2 1 1 1 1 2 1 1 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 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 52 53 54 55 56 57 58 59 60 61 62 2 3.7794 9.3421 6.2458 2.8482 3.7142 9.3421 12.3421 7.2585 5.4463 7.111 10.3421 10.8421 10.8421 11.8421 11.8421 8.8421 8.8421 7.8421 9.3421 7.8421 7.2585 6.3123 6.3123 7.5692 5.4463 6.9014 4.5803 4.5803 5.9066 5.5015 3.7142 4.5237 4.1186 3.1238 2.9142 10.0321 10.9498 10.2595 10.2595 10.9498 12.4248 11.7345 11.7345 12.4248 9.4621 12.9621 8.8052 9.6521 9.8791 7.8421 7.2221 7.8421 7.4511 8.1161 7.9518 5.4463 4.0433 5.5957 4.4295 2.3113 2.7098 2.0307 1.9344 -0.0524 3.0604 -1.4184 -2.9184 -1.7844 -1.7844 -0.1137 -1.9184 2.559 -1.7844 -0.9184 -2.6504 -0.9184 -2.6504 -2.6504 -0.9184 -0.9184 -3.5165 -2.6504 -1.7231 -0.4184 -1.4184 0.8369 0.0816 1.5812 -0.4184 -1.4184 1.4784 2.3926 -1.9184 2.6022 3.5165 3.4136 2.4359 -1.2475 -0.3078 -0.7063 -2.8625 -3.261 -0.7063 -0.3078 -3.261 -2.8625 -2.6504 -1.7844 -3.8265 -4.0534 -3.2065 -2.0304 -2.6504 -3.2704 -2.3124 0.5448 1.3248 0.7016 -0.1084 0.942 4.0529 -1.7284 3.8751 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 9 9 10 10 11 19 22 23 23 26 27 28 30 33 34 35 33 36 11 31 19 23 24 29 27 22 24 24 26 28 30 29 31 34 35 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 802 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800440000000000000000000000000162C480002C580000000000005801FE00001E0614080000082EC1D62432CDB3DC1208AD01A5F25E048380A4273F3068D8B9BE7EDA0A66FAE1D7F394758866D619F8D9C7BCD9A39000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[isopropyl(4-piperidyl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[4-piperidinyl(propan-2-yl)amino]methyl]-5-pyrrolo[3,2-b]pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[piperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[piperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[piperidin-4-yl(propan-2-yl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[isopropyl(4-piperidyl)carbamoyl]pyrrolo[3,2-b]pyridine-5-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26ClN5O4S/c1-14(2)31(16-7-9-27-10-8-16)24(32)20-12-18-19(4-3-17(28-18)25(33)34)30(20)13-15-11-21(35-29-15)22-5-6-23(26)36-22/h3-6,11-12,14,16,27H,7-10,13H2,1-2H3,(H,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HQMJZKWIGXHAOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.1394032 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26ClN5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(C1CCNCC1)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=N3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(C1CCNCC1)C(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=N3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.1394032 36 0 0 0 0 0 0 0 1 -1