Chemical Component Summary |
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| Name | N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5S,9R)-1'-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-(morpholin-4-yl)-8-oxo-5,8-dihydrospiro[cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4(6H)-yl]acetamide |
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| Systematic Name (OpenEye OEToolkits) | ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[(6~{S})-6-methyl-11-morpholin-4-yl-2-oxidanylidene-1'-(3-oxidanylpyridin-2-yl)carbonyl-spiro[1,8,10,12-tetrazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]ethanamide |
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| Formula | C32 H32 Cl F3 N8 O5 |
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| Molecular Weight | 701.095 |
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| Type | NON-POLYMER |
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Chemical Descriptors |
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| Type | Program | Version | Descriptor |
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| SMILES | ACDLabs | 14.52 | FC(F)(F)c1ccc(NC(=O)CN2C=3C(C)CC4(CCN(CC4)C(=O)c4ncccc4O)C=3C(=O)n3nc(nc32)N2CCOCC2)c(Cl)c1 |
| SMILES | CACTVS | 3.385 | C[CH]1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CCOCC7 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CC2(CCN(CC2)C(=O)c3c(cccn3)O)C4=C1N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | C[C@H]1CC2(CCN(CC2)C(=O)c3ncccc3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)N7CCOCC7 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CC2(CCN(CC2)C(=O)c3c(cccn3)O)C4=C1N(c5nc(nn5C4=O)N6CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C32H32ClF3N8O5/c1-18-16-31(6-9-41(10-7-31)28(48)25-22(45)3-2-8-37-25)24-26(18)43(17-23(46)38-21-5-4-19(15-20(21)33)32(34,35)36)30-39-29(40-44(30)27(24)47)42-11-13-49-14-12-42/h2-5,8,15,18,45H,6-7,9-14,16-17H2,1H3,(H,38,46)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | GBTLXTBQPSCGMD-SFHVURJKSA-N |
