EJS
Summary
| Name: | (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide |
| Formula: | C25 H25 F N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 536.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (4~{R},5~{R},6~{S})-4-[4-fluoranyl-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-~{N}-(2~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-1,3-diazinane-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C1C(NC(=O)NC1c3cc(C(NCc2onc(n2)COC)=O)c(F)cc3)C)Nc4ccc5c(c4)cnn5 |
| InChI | InChI | 1.03 | InChI=1S/C25H25FN8O5/c1-12-21(24(36)30-15-4-6-18-14(7-15)9-28-33-18)22(32-25(37)29-12)13-3-5-17(26)16(8-13)23(35)27-10-20-31-19(11-38-2)34-39-20/h3-9,12,21-22H,10-11H2,1-2H3,(H,27,35)(H,28,33)(H,30,36)(H2,29,32,37)/t12-,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | XBLIMSJQQFDWSD-QDWRYXNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1noc(CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)N[C@@H](C)[C@H]3C(=O)Nc4ccc5n[nH]cc5c4)n1 |
| SMILES | CACTVS | 3.385 | COCc1noc(CNC(=O)c2cc(ccc2F)[CH]3NC(=O)N[CH](C)[CH]3C(=O)Nc4ccc5n[nH]cc5c4)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@H]([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5 |
