BG7
Summary
| Name: | N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide |
| Formula: | C31 H43 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 588.707 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[[5-[1-[3-(dimethylamino)propyl]-5-(2-piperidin-4-ylethanoyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methyl-but-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(CCNCC1)CC(N2CCc3c(C2)c(nn3CCCN(C)C)c4cc(c(cc4)C(F)(F)F)CNC(=O)\C=C(\C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H43F3N6O2/c1-21(2)16-28(41)36-19-24-18-23(6-7-26(24)31(32,33)34)30-25-20-39(29(42)17-22-8-11-35-12-9-22)15-10-27(25)40(37-30)14-5-13-38(3)4/h6-7,16,18,22,35H,5,8-15,17,19-20H2,1-4H3,(H,36,41) |
| InChIKey | InChI | 1.03 | YYKUWQZWTBVESL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4 |
| SMILES | CACTVS | 3.385 | CN(C)CCCn1nc(c2ccc(c(CNC(=O)C=C(C)C)c2)C(F)(F)F)c3CN(CCc13)C(=O)CC4CCNCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN(C)C)CCN(C3)C(=O)CC4CCNCC4)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=CC(=O)NCc1cc(ccc1C(F)(F)F)c2c3c(n(n2)CCCN(C)C)CCN(C3)C(=O)CC4CCNCC4)C |
