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C20H17N5O3F4 | Cheminformatics
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(E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C20H17N5O3F4 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C20H17N5O3F4

Smiles : O=C(/C=C/c(cc1)c(C(F)(F)F)cc1F)N1CC(COn2nnc3cccnc23)OCC1

InChI : InChI=1S/C20H17F4N5O3/c21-14-5-3-13(16(10-14)20(22,23)24)4-6-18(30)28-8-9-31-15(11-28)12-32-29-19-17(26-27-29)2-1-7-25-19/h1-7,10,15H,8-9,11-12H2/t15-/m1/s1

InChIK : GVPPMEZHONXRQT-OAHLLOKOSA-N

TotalMolweight : 451.379

Molweight : 451.379

MonoisotopicMass : 451.126752

CLogP : 3.0372

CLogS : -5.186

H Acceptors : 8

TotalSurfaceArea : 317.5

Relative PSA : 0.24054

PolarSurfaceArea : 82.37

Druglikeness : -7.9816

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 8

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 4

StereoCon : racemate

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1 - (E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
2 - (E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
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