7H5
Summary
| Name: | (3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid |
| Formula: | C28 H29 Cl F3 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 640.074 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-8-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C5CC4(CCN(c3cc(OC(c2c(c1cccc(S(=O)(=O)C)c1)cc(cc2)Cl)C(F)(F)F)nc(N)n3)CC4)CN5)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H29ClF3N5O5S/c1-43(40,41)18-4-2-3-16(11-18)20-12-17(29)5-6-19(20)24(28(30,31)32)42-23-13-22(35-26(33)36-23)37-9-7-27(8-10-37)14-21(25(38)39)34-15-27/h2-6,11-13,21,24,34H,7-10,14-15H2,1H3,(H,38,39)(H2,33,35,36)/t21-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | VILFJXJLOMHHDU-XUZZJYLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)N4CCC5(CC4)CN[C@@H](C5)C(O)=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3)N4CCC5(CC4)CN[CH](C5)C(O)=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)c1cccc(c1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n3)N)N4CCC5(CC4)C[C@H](NC5)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CS(=O)(=O)c1cccc(c1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)N4CCC5(CC4)CC(NC5)C(=O)O)Cl |
