C81

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one

Created: 2017-09-18
Last modified:  2017-11-08

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count3
Bond Count60
Aromatic Bond Count18
2D diagram of C81
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Chemical Component Summary

Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
Systematic Name (OpenEye OEToolkits)(4~{R})-4-[(1~{S})-1-fluoranylethyl]-3-[2-[[(1~{S})-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
FormulaC23 H22 F4 N6 O2
Molecular Weight490.453
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(nccc(N1C(OCC1C(F)C)=O)n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C
SMILESCACTVS3.385C[CH](F)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3cc(C)c(cn3)c4ccnc(c4)C(F)(F)F)n2
SMILESOpenEye OEToolkits2.0.6Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)C(C)Nc3nccc(n3)N4C(COC4=O)C(C)F
Canonical SMILESCACTVS3.385 C[C@H](F)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3cc(C)c(cn3)c4ccnc(c4)C(F)(F)F)n2
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)[C@H](C)Nc3nccc(n3)N4[C@H](COC4=O)[C@H](C)F
InChIInChI1.03 InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1
InChIKeyInChI1.03 DCGDPJCUIKLTDU-SUNYJGFJSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3947537
PubChem 90415637
ChEMBL CHEMBL3947537