7F3

(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine

Created: 2012-06-27
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count52
Aromatic Bond Count24
2D diagram of 7F3
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Chemical Component Summary

Name(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
Systematic Name (OpenEye OEToolkits)(3S)-7-fluoranyl-3-(4-fluoranyl-3-pyrimidin-5-yl-phenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]isoindol-1-amine
FormulaC24 H14 F5 N5
Molecular Weight467.393
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5ccc(F)c(c4cncnc4)c5
SMILESCACTVS3.385NC1=N[C](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
SMILESOpenEye OEToolkits1.9.2c1cc2c(c(c1)F)C(=NC2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N
Canonical SMILESCACTVS3.385 NC1=N[C@](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc2c(c(c1)F)C(=N[C@@]2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N
InChIInChI1.03 InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
InChIKeyInChI1.03 UDQUVXUVXUGJFO-QHCPKHFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2177909
PubChem 46206292
ChEMBL CHEMBL2177909