C7O
N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
| Created: | 2019-04-12 |
| Last modified: | 2019-08-28 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 57 |
| Chiral Atom Count | 1 |
| Bond Count | 60 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[3-[(5~{R})-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
| Formula | C21 H23 F2 N5 O4 S2 |
| Molecular Weight | 511.565 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF |
| Canonical SMILES | CACTVS | 3.385 | C[C@@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C[C@]1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF |
| InChI | InChI | 1.03 | InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | DZTJZUAOGBUBNK-HXUWFJFHSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 138454796 |
