C107H141F9N30O13 — CID 159515684
bis(1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) (PubChem CID 159515684) has the molecular formula C107H141F9N30O13 and a molecular weight of 2226.48 g/mol. Its IUPAC name is bis(1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide).
| Compound Name | bis(1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) |
|---|---|
| PubChem CID | 159515684 |
| Molecular Formula | C107H141F9N30O13 |
| Molecular Weight | 2226.48 g/mol |
| Exact Mass | 2225.12 |
| IUPAC Name | bis(1-[1-(cyanomethyl)-4-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide);1-[1-(cyanomethyl)-4-[3-phenylmethoxy-3-(trifluoromethyl)azetidin-1-yl]cyclohexyl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;bis(3-(cyclopropanecarbonylamino)-1-[4-[ethyl(methyl)amino]-1-(isocyanomethyl)cyclohexyl]pyrazole-4-carboxamide) |
| SMILES | COC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.COC1(C(F)(F)F)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)C1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N2CC(OCc3ccccc3)(C(F)(F)F)C2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(N(C)CC)CC1 |
| InChI | InChI=1S/C27H31F3N6O3.2C21H27F3N6O3.2C19H28N6O2/c28-27(29,30)26(39-15-18-4-2-1-3-5-18)16-35(17-26)20-8-10-25(11-9-20,12-13-31)36-14-21(22(32)37)23(34-36)33-24(38)19-6-7-19;2*1-33-20(21(22,23)24)11-29(12-20)14-4-6-19(7-5-14,8-9-25)30-10-15(16(26)31)17(28-30)27-18(32)13-2-3-13;2*1-4-24(3)14-7-9-19(10-8-14,12-21-2)25-11-15(16(20)26)17(23-25)22-18(27)13-5-6-13/h1-5,14,19-20H,6-12,15-17H2,(H2,32,37)(H,33,34,38);2*10,13-14H,2-8,11-12H2,1H3,(H2,26,31)(H,27,28,32);2*11,13-14H,4-10,12H2,1,3H3,(H2,20,26)(H,22,23,27) |
| InChIKey | MBDXFOBLZHIXRT-UHFFFAOYSA-N |
| XLogP | 11.68 |
| TPSA | 574.03 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 159 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2226.48 |
| LogP ≤ 5 | 11.68 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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