FX8

(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Created: 2018-08-10
Last modified:  2019-06-12

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Chemical Details

Formal Charge0
Atom Count125
Chiral Atom Count3
Bond Count131
Aromatic Bond Count23
2D diagram of FX8
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Chemical Component Summary

Name(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC46 H60 F N9 O8 S
Molecular Weight918.088
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2
SMILESOpenEye OEToolkits2.0.6Cc1c(scn1)c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)c4cc(nnc4N)c5ccccc5O)CNC(=O)C6CC(CN6C(=O)C(C(C)(C)C)NC(=O)C7(CC7)F)O
Canonical SMILESCACTVS3.385 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCOCCOCCN5CCN(CC5)c6cc(nnc6N)c7ccccc7O)c2
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(scn1)c2ccc(c(c2)OCCOCCOCCN3CCN(CC3)c4cc(nnc4N)c5ccccc5O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@H](C(C)(C)C)NC(=O)C7(CC7)F)O
InChIInChI1.03 InChI=1S/C46H60FN9O8S/c1-29-39(65-28-50-29)30-9-10-31(26-49-42(59)36-24-32(57)27-56(36)43(60)40(45(2,3)4)51-44(61)46(47)11-12-46)38(23-30)64-22-21-63-20-19-62-18-17-54-13-15-55(16-14-54)35-25-34(52-53-41(35)48)33-7-5-6-8-37(33)58/h5-10,23,25,28,32,36,40,57-58H,11-22,24,26-27H2,1-4H3,(H2,48,53)(H,49,59)(H,51,61)/t32-,36+,40-/m1/s1
InChIKeyInChI1.03 QCULBRPVCWJUKY-OUMVKTTMSA-N

Related Resource References

Resource NameReference
PubChem 137628626