I9H

N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-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 I9H
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Chemical Component Summary

NameN-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-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-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide
FormulaC22 H21 Cl F2 N6 O3
Molecular Weight490.89
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
SMILESOpenEye OEToolkits1.7.6CCN(C1CN(N=C1c2ccc(cc2)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO
Canonical SMILESCACTVS3.385 CCN([C@H]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
Canonical SMILESOpenEye OEToolkits1.7.6 CCN([C@H]1CN(N=C1c2ccc(cc2)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO
InChIInChI1.03 InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyInChI1.03 GZPIECMFJJLDAB-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 137349547