A1BWY

(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

Created:2025-02-14
Last modified:  2025-05-28

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count77
Aromatic Bond Count21
2D diagram of A1BWY
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Chemical Component Summary

Name(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)4-[[4-[1-[bis(fluoranyl)methyl]pyrazol-4-yl]cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]pyridine-3-carboxamide
FormulaC29 H31 F3 N8 O2
Molecular Weight580.604
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)n1cc(cn1)C1CCC(Nc2cc(ncc2C(=O)NCC(F)C(C)(C)O)c2ccc3cc(C#N)cnn32)CC1
SMILESCACTVS3.385CC(C)(O)[CH](F)CNC(=O)c1cnc(cc1N[CH]2CC[CH](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N
SMILESOpenEye OEToolkits3.1.0.0CC(C)(C(CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O
Canonical SMILESCACTVS3.385 CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@@H]2CC[C@H](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O
InChIInChI1.06 InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1
InChIKeyInChI1.06 QLDHSUUJTRPWLP-UDJSKEQPSA-N