C181H178BrCl2F8N37O15 — CID 167648540
3-bromopiperidine-2,6-dione;tert-butyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3,4-difluorobenzonitrile;4-[4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-piperazin-1-ylbenzonitrile;3-fluoro-4-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]benzonitrile;1H-pyrazole-4-carbaldehyde;hydrochloride (PubChem CID 167648540) has the molecular formula C181H178BrCl2F8N37O15 and a molecular weight of 3414.45 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3,4-difluorobenzonitrile;4-[4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-piperazin-1-ylbenzonitrile;3-fluoro-4-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]benzonitrile;1H-pyrazole-4-carbaldehyde;hydrochloride.
| Compound Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3,4-difluorobenzonitrile;4-[4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-piperazin-1-ylbenzonitrile;3-fluoro-4-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]benzonitrile;1H-pyrazole-4-carbaldehyde;hydrochloride |
|---|---|
| PubChem CID | 167648540 |
| Molecular Formula | C181H178BrCl2F8N37O15 |
| Molecular Weight | 3414.45 g/mol |
| Exact Mass | 3410.27 |
| IUPAC Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;3,4-difluorobenzonitrile;4-[4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[[1-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-[4-[[1-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-4-yl]methyl]piperazin-1-yl]benzonitrile;3-fluoro-4-piperazin-1-ylbenzonitrile;3-fluoro-4-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]benzonitrile;1H-pyrazole-4-carbaldehyde;hydrochloride |
| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cc2F)CC1.CC(C)(C)OC(=O)N1CCNCC1.COc1ccc(CN2C(=O)c3cccc4c(CCl)ccc2c34)cc1.COc1ccc(CN2C(=O)c3cccc4c(Cn5cc(CN6CCN(c7ccc(C#N)cc7F)CC6)cn5)ccc2c34)cc1.Cl.N#Cc1ccc(F)c(F)c1.N#Cc1ccc(N2CCN(Cc3cn[nH]c3)CC2)c(F)c1.N#Cc1ccc(N2CCN(Cc3cnn(Cc4ccc5c6c(cccc46)C(=O)N5)c3)CC2)c(F)c1.N#Cc1ccc(N2CCN(Cc3cnn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)c3)CC2)c(F)c1.N#Cc1ccc(N2CCNCC2)c(F)c1.O=C1CCC(Br)C(=O)N1.O=Cc1cn[nH]c1 |
| InChI | InChI=1S/C35H31FN6O2.C32H28FN7O3.C27H23FN6O.C20H16ClNO2.C16H20FN3O2.C15H16FN5.C11H12FN3.C9H18N2O2.C7H3F2N.C5H6BrNO2.C4H4N2O.ClH/c1-44-28-9-5-24(6-10-28)22-42-33-12-8-27(29-3-2-4-30(34(29)33)35(42)43)23-41-21-26(19-38-41)20-39-13-15-40(16-14-39)32-11-7-25(18-37)17-31(32)36;33-25-14-20(15-34)4-6-26(25)38-12-10-37(11-13-38)17-21-16-35-39(18-21)19-22-5-7-27-30-23(22)2-1-3-24(30)32(43)40(27)28-8-9-29(41)36-31(28)42;28-23-12-18(13-29)4-7-25(23)33-10-8-32(9-11-33)15-19-14-30-34(16-19)17-20-5-6-24-26-21(20)2-1-3-22(26)27(35)31-24;1-24-15-8-5-13(6-9-15)12-22-18-10-7-14(11-21)16-3-2-4-17(19(16)18)20(22)23;1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-12(11-18)10-13(14)17;16-14-7-12(8-17)1-2-15(14)21-5-3-20(4-6-21)11-13-9-18-19-10-13;12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)3-7(6)9;6-3-1-2-4(8)7-5(3)9;7-3-4-1-5-6-2-4;/h2-12,17,19,21H,13-16,20,22-23H2,1H3;1-7,14,16,18,28H,8-13,17,19H2,(H,36,41,42);1-7,12,14,16H,8-11,15,17H2,(H,31,35);2-10H,11-12H2,1H3;4-5,10H,6-9H2,1-3H3;1-2,7,9-10H,3-6,11H2,(H,18,19);1-2,7,14H,3-6H2;10H,4-7H2,1-3H3;1-3H;3H,1-2H2,(H,7,8,9);1-3H,(H,5,6);1H |
| InChIKey | MQUISAUIFVUECC-UHFFFAOYSA-N |
| XLogP | 26.60 |
| TPSA | 610.79 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 244 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3414.45 |
| LogP ≤ 5 | 26.60 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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