B8V
Summary
| Name: | (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol |
| Formula: | C35 H46 F3 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 657.832 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(C(F)(F)F)c(c1)SCCN2CCCCC2)c3nn(c4c3CNCC4)CC(CN5CCC(CC5)c6ccccc6OC)O |
| InChI | InChI | 1.03 | InChI=1S/C35H46F3N5O2S/c1-45-32-8-4-3-7-28(32)25-12-17-42(18-13-25)23-27(44)24-43-31-11-14-39-22-29(31)34(40-43)26-9-10-30(35(36,37)38)33(21-26)46-20-19-41-15-5-2-6-16-41/h3-4,7-10,21,25,27,39,44H,2,5-6,11-20,22-24H2,1H3/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | VEQXQVUVDISNGH-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1C2CCN(CC2)C[C@H](O)Cn3nc(c4CNCCc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COc1ccccc1C2CCN(CC2)C[CH](O)Cn3nc(c4CNCCc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccccc1C2CCN(CC2)C[C@@H](Cn3c4c(c(n3)c5ccc(c(c5)SCCN6CCCCC6)C(F)(F)F)CNCC4)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccccc1C2CCN(CC2)CC(Cn3c4c(c(n3)c5ccc(c(c5)SCCN6CCCCC6)C(F)(F)F)CNCC4)O |
