Y99

6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

Created:	2022-04-11
Last modified:	2023-03-29

Find Related PDB Entry
1 entries where Y99 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	12

2D diagram of Y99

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	6-[4-[2-[4-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]phenyl]ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile
Formula	C₂₀ H₂₀ F₃ N₅ O
Molecular Weight	403.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1ccc(C#N)nn1
SMILES	CACTVS	3.385	C[CH](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F
Canonical SMILES	CACTVS	3.385	C[C@@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C20H20F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-12H2,1H3/t14-/m0/s1
InChIKey	InChI	1.03	VYMLCXOMLAPNOR-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	167530304

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.