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(E)-2-cyano-N-[4-(difluoromethoxy)phenyl]-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide

Formula:C27H24N4O5F2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-N-[4-(difluoromethoxy)phenyl]-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide is not a drug-like molecule.
MolName(E)-2-cyano-N-[4-(difluoromethoxy)phenyl]-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
MolecularFormulaC27H24N4O5F2
SmilesN#C/C(/C(Nc(cc1)ccc1OC(F)F)=O)=C\C(CC/C1=C\c(cc2)ccc2[N+]([O-])=O)=C1N1CCOCC1
InChIInChI=1S/C27H24F2N4O5/c28-27(29)38-24-9-5-22(6-10-24)31-26(34)21(17-30)16-20-4-3-19(25(20)32-11-13-37-14-12-32)15-18-1-7-23(8-2-18)33(35)36/h1-2,5-10,15-16,27H,3-4,11-14H2,(H,31,34)
InChIKJBTRUMZNDUORGH-UHFFFAOYSA-N
TotalMolweight522.507
Molweight522.507
MonoisotopicMass522.171477
CLogP2.5274
CLogS-5.438
H Acceptors9
H Donors1
TotalSurfaceArea391.01
Relative PSA0.23536
PolarSurfaceArea120.41
Druglikeness-9.254
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; aromatic nitro
Shape Index0.55263
Fragments1
Non HAtoms38
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms7
Amides1
BasicNitrogens1
AcidicOxygens1
StereoCon

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