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Summary Geometry Related PDB entries

A1EYQ

Summary

Name:	(5-fluoranylpyridin-2-yl)-[(3~{R})-3-[4-[4-fluoranyl-2-(trifluoromethyloxy)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
Formula:	C24 H19 F5 N2 O3
Formal charge:	0
Formula weight:	478.411 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(5-fluoranylpyridin-2-yl)-[(3~{R})-3-[4-[4-fluoranyl-2-(trifluoromethyloxy)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H19F5N2O3/c25-17-2-5-20(22(10-17)34-24(27,28)29)14-1-4-19(16(9-14)13-32)15-7-8-31(12-15)23(33)21-6-3-18(26)11-30-21/h1-6,9-11,15,32H,7-8,12-13H2/t15-/m0/s1
InChIKey	InChI	1.06	KQDDZNKVSRTCJS-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1cc(ccc1[C@H]2CCN(C2)C(=O)c3ccc(F)cn3)c4ccc(F)cc4OC(F)(F)F
SMILES	CACTVS	3.385	OCc1cc(ccc1[CH]2CCN(C2)C(=O)c3ccc(F)cn3)c4ccc(F)cc4OC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2ccc(cc2OC(F)(F)F)F)CO)[C@H]3CCN(C3)C(=O)c4ccc(cn4)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2ccc(cc2OC(F)(F)F)F)CO)C3CCN(C3)C(=O)c4ccc(cn4)F

256448

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