Y6E

1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile

Created: 2023-06-12
Last modified:  2024-05-01

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count17
2D diagram of Y6E
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Chemical Component Summary

Name1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
Systematic Name (OpenEye OEToolkits)1-[4-[6-fluoranyl-3-(4-methylsulfonylpiperazin-1-yl)carbonyl-quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
FormulaC25 H23 F N4 O3 S
Molecular Weight478.539
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(C)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C#N)CC1
SMILESCACTVS3.385C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N
SMILESOpenEye OEToolkits2.0.7CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2c4ccc(cc4)C5(CC5)C#N)F
Canonical SMILESCACTVS3.385 C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2c4ccc(cc4)C5(CC5)C#N)F
InChIInChI1.06 InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
InChIKeyInChI1.06 WIXZFNIBMHEUJH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4206272
PubChem 137628670
ChEMBL CHEMBL4206272