C176H199F6N31O21 — CID 160941564
acetic acid;azane;tert-butyl N-ethyl-N-[[5-[3-[5-(ethylcarbamoyl)-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-ethyl-2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxamide;2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxylic acid;3,3,3-trifluoro-1-phenylpropane-1,2-dione (PubChem CID 160941564) has the molecular formula C176H199F6N31O21 and a molecular weight of 3198.71 g/mol. Its IUPAC name is acetic acid;azane;tert-butyl N-ethyl-N-[[5-[3-[5-(ethylcarbamoyl)-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-ethyl-2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxamide;2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxylic acid;3,3,3-trifluoro-1-phenylpropane-1,2-dione.
| Compound Name | acetic acid;azane;tert-butyl N-ethyl-N-[[5-[3-[5-(ethylcarbamoyl)-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-ethyl-2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxamide;2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxylic acid;3,3,3-trifluoro-1-phenylpropane-1,2-dione |
|---|---|
| PubChem CID | 160941564 |
| Molecular Formula | C176H199F6N31O21 |
| Molecular Weight | 3198.71 g/mol |
| Exact Mass | 3196.54 |
| IUPAC Name | acetic acid;azane;tert-butyl N-ethyl-N-[[5-[3-[5-(ethylcarbamoyl)-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-ethyl-2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxamide;2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxylic acid;3,3,3-trifluoro-1-phenylpropane-1,2-dione |
| SMILES | CC(=O)O.CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c(C(=O)O)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c(C(F)(F)F)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCNC(=O)c1[nH]c(-c2nn(C3CCCCO3)c3ccc(-c4cncc(CN(CC)C(=O)OC(C)(C)C)c4C)cc23)nc1-c1ccccc1.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5ccccc5)c(C(=O)NCC)[nH]4)c3c2)c1C.N.O=C(C(=O)C(F)(F)F)c1ccccc1 |
| InChI | InChI=1S/C38H45N7O4.C36H39F3N6O3.C36H40N6O5.C28H29N7O.C27H34N4O4.C9H5F3O2.C2H4O2.H3N/c1-7-40-36(46)34-32(25-14-10-9-11-15-25)41-35(42-34)33-28-20-26(17-18-30(28)45(43-33)31-16-12-13-19-48-31)29-22-39-21-27(24(29)3)23-44(8-2)37(47)49-38(4,5)6;1-6-44(34(46)48-35(3,4)5)21-25-19-40-20-27(22(25)2)24-15-16-28-26(18-24)31(43-45(28)29-14-10-11-17-47-29)33-41-30(23-12-8-7-9-13-23)32(42-33)36(37,38)39;1-6-41(35(45)47-36(3,4)5)21-25-19-37-20-27(22(25)2)24-15-16-28-26(18-24)31(40-42(28)29-14-10-11-17-46-29)33-38-30(32(39-33)34(43)44)23-12-8-7-9-13-23;1-4-29-14-20-15-30-16-22(17(20)3)19-11-12-23-21(13-19)25(35-34-23)27-32-24(18-9-7-6-8-10-18)26(33-27)28(36)31-5-2;1-6-30(26(33)35-27(3,4)5)16-20-14-28-15-22(18(20)2)19-10-11-24-21(13-19)23(17-32)29-31(24)25-9-7-8-12-34-25;10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;1-2(3)4;/h9-11,14-15,17-18,20-22,31H,7-8,12-13,16,19,23H2,1-6H3,(H,40,46)(H,41,42);7-9,12-13,15-16,18-20,29H,6,10-11,14,17,21H2,1-5H3,(H,41,42);7-9,12-13,15-16,18-20,29H,6,10-11,14,17,21H2,1-5H3,(H,38,39)(H,43,44);6-13,15-16,29H,4-5,14H2,1-3H3,(H,31,36)(H,32,33)(H,34,35);10-11,13-15,17,25H,6-9,12,16H2,1-5H3;1-5H;1H3,(H,3,4);1H3 |
| InChIKey | JWZAYDBKNSXWRU-UHFFFAOYSA-N |
| XLogP | 37.01 |
| TPSA | 665.25 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 234 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3198.71 |
| LogP ≤ 5 | 37.01 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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