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SummaryGeometryRelated PDB entries

9N6

Summary
Name:N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide
Formula:C32 H50 F N7 O3
Formal charge:0
Formula weight:599.783 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide
OpenEye OEToolkits2.0.7~{N}-ethyl-5-fluoranyl-2-[[5-[2-[(3~{R})-6-[2-methoxyethyl(methyl)amino]-2-methyl-hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-~{N}-propan-2-yl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(CN(C2)C(CCCN(C)CCOC)C(C)C)C1
InChIInChI1.06InChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1
InChIKeyInChI1.06PDUGAXSIWNMIBQ-HHHXNRCGSA-N
SMILES_CANONICALCACTVS3.385CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CCC4(CN(C4)[C@H](CCCN(C)CCOC)C(C)C)C3
SMILESCACTVS3.385CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CCC4(CN(C4)[CH](CCCN(C)CCOC)C(C)C)C3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CCC4(C3)CN(C4)[C@H](CCCN(C)CCOC)C(C)C)F
SMILESOpenEye OEToolkits2.0.7CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CCC4(C3)CN(C4)C(CCCN(C)CCOC)C(C)C)F

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PDB entries from 2026-02-04

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