M9Y
3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
| Created: | 2019-03-28 |
| Last modified: | 2019-07-31 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 84 |
| Chiral Atom Count | 0 |
| Bond Count | 89 |
| Aromatic Bond Count | 15 |
Chemical Component Summary | |
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| Name | 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine |
| Systematic Name (OpenEye OEToolkits) | 3-[2-[1-(2-piperidin-4-ylethyl)indol-5-yl]-5-(1-pyrrolidin-1-ylcyclohexyl)-1,3-thiazol-4-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]prop-2-yn-1-amine |
| Formula | C33 H42 F3 N5 S |
| Molecular Weight | 597.78 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)CNCC#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C5(CCCCC5)N6CCCC6 |
| SMILES | CACTVS | 3.385 | FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C33H42F3N5S/c34-33(35,36)24-38-16-6-7-28-30(32(14-2-1-3-15-32)41-19-4-5-20-41)42-31(39-28)27-8-9-29-26(23-27)13-22-40(29)21-12-25-10-17-37-18-11-25/h8-9,13,22-23,25,37-38H,1-5,10-12,14-21,24H2 |
| InChIKey | InChI | 1.03 | RQISOXZUFXHDIM-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 138756262 |
