BQP
Summary
| Name: | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one |
| Formula: | C37 H53 F4 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 707.908 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-[3-[3-[2-(4-fluoranylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(3-oxidanylpropyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CCC(F)CC1)CCSc2c(C(F)(F)F)ccc(c2)c6c3c(CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)n(CCCO)n6 |
| InChI | InChI | 1.03 | InChI=1S/C37H53F4N5O2S/c38-30-11-17-43(18-12-30)20-22-49-34-24-29(7-8-32(34)37(39,40)41)36-31-26-45(19-13-33(31)46(42-36)14-4-21-47)35(48)23-27-9-15-44(16-10-27)25-28-5-2-1-3-6-28/h7-8,24,27-28,30,47H,1-6,9-23,25-26H2 |
| InChIKey | InChI | 1.03 | HHMNMVKIYRQSRB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6 |
| SMILES | CACTVS | 3.385 | OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F)C(F)(F)F |
