A1A16
(3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide
| Created: | 2024-08-15 |
| Last modified: | 2025-02-19 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 72 |
| Chiral Atom Count | 1 |
| Bond Count | 76 |
| Aromatic Bond Count | 21 |
Chemical Component Summary | |
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| Name | (3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(2~{S})-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)-1-oxidanylidene-pentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(imidazol-1-ylmethyl)benzamide |
| Formula | C29 H31 F3 N6 O2 S |
| Molecular Weight | 584.656 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(CC)cc1c1cc(cc(Cn2ccnc2)c1)C(=O)NC(CCC)C(=O)N1CCc2sccc2C1 |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5 |
| Canonical SMILES | CACTVS | 3.385 | CCC[C@H](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5 |
| InChI | InChI | 1.06 | InChI=1S/C29H31F3N6O2S/c1-3-5-24(28(40)37-9-6-25-20(16-37)7-11-41-25)34-27(39)22-13-19(15-36-10-8-33-18-36)12-21(14-22)23-17-38(4-2)35-26(23)29(30,31)32/h7-8,10-14,17-18,24H,3-6,9,15-16H2,1-2H3,(H,34,39)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | UFKFTBGGMLIIME-DEOSSOPVSA-N |
