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Summary Geometry Related PDB entries

W47

Summary

Name:	1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
Formula:	C21 H18 F5 N3 O
Formal charge:	0
Formula weight:	423.379 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
OpenEye OEToolkits	2.0.7	[(1~{S},2~{S})-1-[2,4-bis(fluoranyl)phenyl]-2-[2-(3-methyl-1~{H}-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc4cc(c1c(ccc(C(F)(F)F)c1)OC2CC2(CN)c3ccc(cc3F)F)nn4
InChI	InChI	1.03	InChI=1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/t19-,20+/m0/s1
InChIKey	InChI	1.03	GGPJTWFNIVZVBE-VQTJNVASSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(F)cc4F)C(F)(F)F
SMILES	CACTVS	3.385	Cc1cc([nH]n1)c2cc(ccc2O[CH]3C[C]3(CN)c4ccc(F)cc4F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(cc4F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc([nH]n1)c2cc(ccc2OC3CC3(CN)c4ccc(cc4F)F)C(F)(F)F

247536

PDB entries from 2026-01-14

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