PDB CCD ID: | BQS |
Number of entries in BioLiP: | 2 |
Chemical formula: | C37 H54 F3 N5 O S |
InChI: | InChI=1S/C37H54F3N5OS/c1-2-16-45-33-15-21-44(35(46)24-28-13-19-43(20-14-28)26-29-9-5-3-6-10-29)27-31(33)36(41-45)30-11-12-32(37(38,39)40)34(25-30)47-23-22-42-17-7-4-8-18-42/h11-12,25,28-29H,2-10,13-24,26-27H2,1H3 |
InChIKey: | QKTCJJYONPZDQD-UHFFFAOYSA-N |
SMILES: | Software | SMILES |
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CACTVS 3.385 | CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6 | OpenEye OEToolkits 2.0.6 | CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)CC6CCCCC6 | ACDLabs 12.01 | C1CCCCN1CCSc2cc(ccc2C(F)(F)F)c3c4c(n(CCC)n3)CCN(C4)C(=O)CC5CCN(CC5)CC6CCCCC6 |
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Name: | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one |