BQJ
Summary
| Name: | 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one |
| Formula: | C34 H49 F3 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 662.852 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 2-[1-[2-(dimethylamino)ethanoyl]piperidin-4-yl]-1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-1-propyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CCCCC1)CCSc5c(ccc(c2nn(CCC)c4c2CN(C(CC3CCN(C(CN(C)C)=O)CC3)=O)CC4)c5)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C34H49F3N6O2S/c1-4-13-43-29-12-18-42(31(44)21-25-10-16-41(17-11-25)32(45)24-39(2)3)23-27(29)33(38-43)26-8-9-28(34(35,36)37)30(22-26)46-20-19-40-14-6-5-7-15-40/h8-9,22,25H,4-7,10-21,23-24H2,1-3H3 |
| InChIKey | InChI | 1.03 | NUSUQUBVOSMEDW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C |
| SMILES | CACTVS | 3.385 | CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)C(=O)CN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)C(=O)CN(C)C |
