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Summary Geometry PCM/PTM Related PDB entries

A1DI6

Summary

Name:	1-[4-(1-{6-[4-(1,4-dimethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
Formula:	C25 H35 F3 N8 O
Formal charge:	0
Formula weight:	520.594 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-[4-(1-{6-[4-(1,4-dimethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one
OpenEye OEToolkits	3.1.0.0	1-[4-[1-[6-[4-(2,4-dimethylpyrazol-3-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cnn(C)c1C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC(C1)N1CCN(CC1)C(=O)CC
InChI	InChI	1.06	InChI=1S/C25H35F3N8O/c1-4-22(37)35-11-9-33(10-12-35)19-15-36(16-19)21-13-20(30-24(31-21)25(26,27)28)34-7-5-18(6-8-34)23-17(2)14-29-32(23)3/h13-14,18-19H,4-12,15-16H2,1-3H3
InChIKey	InChI	1.06	KLEUXEQTGYYFSI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)[C@H]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[C@@H](CC4)c5n(C)ncc5C
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)[CH]2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CC[CH](CC4)c5n(C)ncc5C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(cnn5C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(cnn5C)C

258009

PDB entries from 2026-08-12

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