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SummaryGeometryRelated PDB entries

A1LWO

Summary
Name:2,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-yl]methanone
Formula:C32 H27 F3 N6 O2
Formal charge:0
Formula weight:584.591 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C32H27F3N6O2/c1-20-12-21(10-11-37-20)28-14-29(32(33,34)35)39-41(28)23-6-8-24(9-7-23)43-15-22-13-26(25-4-2-3-5-27(25)38-22)30(42)40-18-31(19-40)16-36-17-31/h2-14,36H,15-19H2,1H3
InChIKeyInChI1.06IFBZQSRPXWNBLJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(ccn1)c2cc(nn2c3ccc(OCc4cc(C(=O)N5CC6(CNC6)C5)c7ccccc7n4)cc3)C(F)(F)F
SMILESCACTVS3.385Cc1cc(ccn1)c2cc(nn2c3ccc(OCc4cc(C(=O)N5CC6(CNC6)C5)c7ccccc7n4)cc3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(ccn1)c2cc(nn2c3ccc(cc3)OCc4cc(c5ccccc5n4)C(=O)N6CC7(C6)CNC7)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccn1)c2cc(nn2c3ccc(cc3)OCc4cc(c5ccccc5n4)C(=O)N6CC7(C6)CNC7)C(F)(F)F

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PDB entries from 2026-04-01

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