6XU

(2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid

Created: 2016-07-20
Last modified:  2016-08-10

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count2
Bond Count58
Aromatic Bond Count11
2D diagram of 6XU
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Chemical Component Summary

Name(2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-4,4-bis(fluoranyl)-1-[[(4~{S})-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1~{H}-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
FormulaC22 H21 F3 N4 O4 S
Molecular Weight494.487
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[C]1(C)c3ccc(F)cc3)c4sccn4
SMILESOpenEye OEToolkits2.0.5CC1(C(=C(NC(=N1)c2nccs2)CN3CC(CC3C(=O)O)(F)F)C(=O)OC)c4ccc(cc4)F
Canonical SMILESCACTVS3.385 COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c3ccc(F)cc3)c4sccn4
Canonical SMILESOpenEye OEToolkits2.0.5 C[C@@]1(C(=C(NC(=N1)c2nccs2)CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)OC)c4ccc(cc4)F
InChIInChI1.03 InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
InChIKeyInChI1.03 ZUNJWALIUFZGCH-BTYIYWSLSA-N

Related Resource References

Resource NameReference
PubChem 71739468