C80H92Cl2F9N21O8 — CID 158986426
5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;dihydrochloride (PubChem CID 158986426) has the molecular formula C80H92Cl2F9N21O8 and a molecular weight of 1717.64 g/mol. Its IUPAC name is 5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;dihydrochloride.
| Compound Name | 5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;dihydrochloride |
|---|---|
| PubChem CID | 158986426 |
| Molecular Formula | C80H92Cl2F9N21O8 |
| Molecular Weight | 1717.64 g/mol |
| Exact Mass | 1715.67 |
| IUPAC Name | 5-amino-1-(6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide;tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;but-2-ynoic acid;methane;dihydrochloride |
| SMILES | C.CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5)c4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)O.CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(C(F)(F)F)c5)c4)c(C(N)=O)c3N)C2)C1.Cl.Cl.NC(=O)c1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nn(C2CC3(CCNC3)C2)c1N |
| InChI | InChI=1S/C27H32F3N7O3.C26H26F3N7O2.C22H24F3N7O.C4H4O2.CH4.2ClH/c1-25(2,3)40-24(39)35-8-7-26(15-35)10-19(11-26)37-22(31)20(23(32)38)21(34-37)17-12-33-36(14-17)13-16-5-4-6-18(9-16)27(28,29)30;1-2-4-20(37)34-8-7-25(15-34)10-19(11-25)36-23(30)21(24(31)38)22(33-36)17-12-32-35(14-17)13-16-5-3-6-18(9-16)26(27,28)29;23-22(24,25)15-3-1-2-13(6-15)10-31-11-14(9-29-31)18-17(20(27)33)19(26)32(30-18)16-7-21(8-16)4-5-28-12-21;1-2-3-4(5)6;;;/h4-6,9,12,14,19H,7-8,10-11,13,15,31H2,1-3H3,(H2,32,38);3,5-6,9,12,14,19H,7-8,10-11,13,15,30H2,1H3,(H2,31,38);1-3,6,9,11,16,28H,4-5,7-8,10,12,26H2,(H2,27,33);1H3,(H,5,6);1H4;2*1H |
| InChIKey | KXMALZVAEMEDLH-UHFFFAOYSA-N |
| XLogP | 11.91 |
| TPSA | 413.43 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 120 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1717.64 |
| LogP ≤ 5 | 11.91 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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