2IZ
Summary
| Name: | 5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N,N-di(propan-2-yl)benzamide |
| Formula: | C33 H43 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 590.731 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N,N-di(propan-2-yl)benzamide |
| OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-2-[4-[7-[[(1~{S},3~{S},4~{R})-5-methylidene-2-azabicyclo[2.2.2]octan-3-yl]carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-~{N},~{N}-di(propan-2-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)C(=O)C2NC3CC(=C)C2CC3)C1 |
| InChI | InChI | 1.06 | InChI=1S/C33H43FN6O3/c1-20(2)40(21(3)4)31(41)26-15-23(34)6-9-27(26)43-28-16-35-19-36-30(28)39-17-33(18-39)10-12-38(13-11-33)32(42)29-25-8-7-24(37-29)14-22(25)5/h6,9,15-16,19-21,24-25,29,37H,5,7-8,10-14,17-18H2,1-4H3/t24-,25+,29-/m0/s1 |
| InChIKey | InChI | 1.06 | JQHJEDMMWUIYCE-FVVBACEJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C(=O)[C@H]5N[C@H]6CC[C@@H]5C(=C)C6)C3 |
| SMILES | CACTVS | 3.385 | CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C(=O)[CH]5N[CH]6CC[CH]5C(=C)C6)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)N(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)C(=O)[C@@H]5[C@@H]6CC[C@H](N5)CC6=C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)N(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)C(=O)C5C6CCC(N5)CC6=C)F |
