A1CKQ

N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide

Created:2025-07-28
Last modified:  2026-01-28

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count68
Aromatic Bond Count21
2D diagram of A1CKQ
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Chemical Component Summary

NameN-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridin-3-yl]-1,3,4-thiadiazol-2-yl]cyclohexyl]ethanamide
FormulaC26 H28 N8 O S
Molecular Weight500.619
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC(C)Nc1cc(ncc1c1nnc(s1)C1CCC(NC(C)=O)CC1)c1ccc2cc(C#N)cnn21
SMILESCACTVS3.385CC(C)Nc1cc(ncc1c2sc(nn2)[CH]3CC[CH](CC3)NC(C)=O)c4ccc5cc(cnn45)C#N
SMILESOpenEye OEToolkits3.1.0.0CC(C)Nc1cc(ncc1c2nnc(s2)C3CCC(CC3)NC(=O)C)c4ccc5n4ncc(c5)C#N
Canonical SMILESCACTVS3.385 CC(C)Nc1cc(ncc1c2sc(nn2)[C@@H]3CC[C@H](CC3)NC(C)=O)c4ccc5cc(cnn45)C#N
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(C)Nc1cc(ncc1c2nnc(s2)C3CCC(CC3)NC(=O)C)c4ccc5n4ncc(c5)C#N
InChIInChI1.06 InChI=1S/C26H28N8OS/c1-15(2)30-22-11-23(24-9-8-20-10-17(12-27)13-29-34(20)24)28-14-21(22)26-33-32-25(36-26)18-4-6-19(7-5-18)31-16(3)35/h8-11,13-15,18-19H,4-7H2,1-3H3,(H,28,30)(H,31,35)/t18-,19-
InChIKeyInChI1.06 SINWNQNTNAGUJM-WGSAOQKQSA-N