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3-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

Formula:C32H23N6O3F5 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is not a drug-like molecule.
MolName3-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
MolecularFormulaC32H23N6O3F5
SmilesO=C(CN(C1C(N2c(c(F)c(c(F)c3F)F)c3F)=O)N=NC1C2=O)N(C(C1CCC2)c3ccccc3)N=C1/C2=C/c1ccccc1
InChIInChI=1S/C32H23F5N6O3/c33-21-22(34)24(36)29(25(37)23(21)35)42-31(45)27-30(32(42)46)41(40-38-27)15-20(44)43-28(17-10-5-2-6-11-17)19-13-7-12-18(26(19)39-43)14-16-8-3-1-4-9-16/h1-6,8-11,14,19,27-28,30H,7,12-13,15H2
InChIKDAWZJVTYWREIHY-UHFFFAOYSA-N
TotalMolweight634.564
Molweight634.564
MonoisotopicMass634.175179
CLogP3.6982
CLogS-6.94
H Acceptors9
TotalSurfaceArea430.42
Relative PSA0.19586
PolarSurfaceArea98.01
Druglikeness-2.6469
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functionspolyhalo aromatic ring
Shape Index0.43478
Fragments1
Non HAtoms46
NonCHAtoms14
Electronegative Atoms14
StereoCenters4
Rotatable Bond5
Rings Closures7
Small Rings7
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms8
Symmetricatoms8
Amides1
StereoConunknown chirality

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