8Q7
Summary
| Name: | 9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one |
| Formula: | C22 H19 F2 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 471.48 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one |
| OpenEye OEToolkits | 2.0.6 | 13-[(1~{S})-2,2-bis(fluoranyl)cyclopropyl]carbonyl-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,11(16)-tetraen-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N3(Cc1ccc(OC)cc1)c5c(c2ncnn2C3=O)c4CCN(Cc4s5)C(C6C(C6)(F)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H19F2N5O3S/c1-32-13-4-2-12(3-5-13)9-28-20-17(18-25-11-26-29(18)21(28)31)14-6-7-27(10-16(14)33-20)19(30)15-8-22(15,23)24/h2-5,11,15H,6-10H2,1H3/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | PRDXEDQLSDAYKR-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5sc24)C(=O)[C@@H]6CC6(F)F)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(Cc5sc24)C(=O)[CH]6CC6(F)F)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)C(=O)[C@@H]5CC5(F)F)-c6ncnn6C2=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)C(=O)C5CC5(F)F)-c6ncnn6C2=O |
