H41

N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE

Created: 2015-09-24
Last modified:  2016-04-27

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count57
Aromatic Bond Count12
2D diagram of H41
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Chemical Component Summary

NameN-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
Systematic Name (OpenEye OEToolkits)N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide
FormulaC22 H20 Cl2 F2 N6 O3
Molecular Weight525.335
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
SMILESOpenEye OEToolkits1.7.6CCN(C1CN(N=C1c2ccc(c(c2)Cl)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO
Canonical SMILESCACTVS3.385 CCN([C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
Canonical SMILESOpenEye OEToolkits1.7.6 CCN([C@H]1CN(N=C1c2ccc(c(c2)Cl)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO
InChIInChI1.03 InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyInChI1.03 OTTJIRVZJJGFTK-SFHVURJKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3818617
PubChem 117072551
ChEMBL CHEMBL3818617