A1EQJ

2-cyano-N-[(3R)-1-[(3S)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide

Created:2025-05-15
Last modified:  2025-06-25

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count2
Bond Count71
Aromatic Bond Count6
2D diagram of A1EQJ
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Chemical Component Summary

Name2-cyano-N-[(3R)-1-[(3S)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide
Systematic Name (OpenEye OEToolkits)2-cyano-~{N}-[(3~{R})-1-[(3~{S})-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide
FormulaC25 H33 F N6 O2
Molecular Weight468.567
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCNc1cc(F)cc2c1NC(=O)[C]2(CC)N3CCC[CH](C3)NC(=O)C4CC5(C4)CN(C5)C#N
SMILESOpenEye OEToolkits2.0.7CCC1(c2cc(cc(c2NC1=O)NCC)F)N3CCCC(C3)NC(=O)C4CC5(C4)CN(C5)C#N
Canonical SMILESCACTVS3.385 CCNc1cc(F)cc2c1NC(=O)[C@@]2(CC)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@]1(c2cc(cc(c2NC1=O)NCC)F)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N
InChIInChI1.06 InChI=1S/C25H33FN6O2/c1-3-25(19-8-17(26)9-20(28-4-2)21(19)30-23(25)34)32-7-5-6-18(12-32)29-22(33)16-10-24(11-16)13-31(14-24)15-27/h8-9,16,18,28H,3-7,10-14H2,1-2H3,(H,29,33)(H,30,34)/t18-,25+/m1/s1
InChIKeyInChI1.06 SXYDOCWKRRIRAC-CJAUYULYSA-N