8UF
Summary
| Name: | 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid |
| Formula: | C25 H28 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 465.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H28FN5O3/c1-13-21-23(30-29-13)34-22(28)18(12-27)25(21)17-9-15(10-19(26)16(17)11-24(25,2)3)31-6-4-14(5-7-31)8-20(32)33/h9-10,14H,4-8,11,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m1/s1 |
| InChIKey | InChI | 1.03 | IJNFEDVSEBDSHQ-RUZDIDTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N |
| SMILES | CACTVS | 3.385 | Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N |
