N-(1-(3,4,4-trifluorobut-3-enyl)imidazolidin-2-ylidene)nitramide

ID: ALA2288391

Chembl Id: CHEMBL2288391

PubChem CID: 136224131

Max Phase: Preclinical

Molecular Formula: C7H9F3N4O2

Molecular Weight: 238.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C1\NCCN1CCC(F)=C(F)F

Standard InChI:  InChI=1S/C7H9F3N4O2/c8-5(6(9)10)1-3-13-4-2-11-7(13)12-14(15)16/h1-4H2,(H,11,12)

Standard InChI Key:  VIQQQERGWBCROS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288391

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 238.17

Molecular Weight (Monoisotopic): 238.0678

AlogP: 0.91

#Rotatable Bonds: 4

Polar Surface Area: 70.77

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.05

CX LogD: -0.05

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -0.87

References

1. Kagabu S.  (2008)  Pharmacophore of neonicotinoid insecticides,  33  (1): [10.1584/jpestics.R07-05]

Source

Source(1):

• Scientific Literature