KY9
(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide
Created: | 2022-06-07 |
Last modified: | 2022-10-19 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 81 |
Chiral Atom Count | 1 |
Bond Count | 87 |
Aromatic Bond Count | 22 |
Chemical Component Summary | |
---|---|
Name | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide |
Systematic Name (OpenEye OEToolkits) | (2~{R})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1~{H}-isoindol-2-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide |
Formula | C35 H33 F3 N6 O3 S |
Molecular Weight | 674.735 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[CH](C(=O)Nc5sccn5)c6ncn7CCCc67 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)C(c5c6n(cn5)CCC6)C(=O)Nc7nccs7 |
Canonical SMILES | CACTVS | 3.385 | OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[C@@H](C(=O)Nc5sccn5)c6ncn7CCCc67 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)[C@H](c5c6n(cn5)CCC6)C(=O)Nc7nccs7 |
InChI | InChI | 1.06 | InChI=1S/C35H33F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/t31-/m1/s1 |
InChIKey | InChI | 1.06 | PPUARJAODGRSLP-WJOKGBTCSA-N |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 165412416 |