4-[(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)amino]-4-oxo-2-butenoic acid|(2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid|(2E)-3-[(2-{[...

General Information

Structure

Molecular Formula

C₁₂H₁₁ClF₃N₃O₃

Molecular Mass

337.6822496

Exact Mass

337.04410357

Charge

InChI

InChI=1S/C12H11ClF3N3O3/c13-8-5-7(12(14,15)16)6-19-11(8)18-4-3-17-9(20)1-2-10(21)22/h1-2,5-6H,3-4H2,(H,17,20)(H,18,19)(H,21,22)/b2-1+

InChIKey

MHUPELJVPONAMK-OWOJBTEDSA-N

Canonic Smiles

O=C(/C=C/C(=O)O)NCCNc1ncc(cc1Cl)C(F)(F)F

Isomeric Smiles

c1(cc(c(nc1)NCCNC(=O)/C=C/C(=O)O)Cl)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.1606526

H Acceptors

H Donor

LogD (pH = 5.5)

-0.66372204

LogD (pH = 7.4)

-1.9133527

Log P

0.5723317

Molar Refractivity

74.5438

Polarizability

26.523186

Polar Surface Area

91.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-[(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}ethyl)amino]-4-oxo-2-butenoic acid4-{2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethylamino}-4-oxobut-2-enoic acidMaleic acid mono-2-[3-chloro-5-(trifluoromethyl)pyrid-2-ylamino]ethylamide4-[(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)amino]-4-oxo-2-butenoic acid

IUPAC name

(2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid 3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid

IUPAC Traditional name

(2E)-3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid 3-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)carbamoyl]prop-2-enoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00202686

PubChem CID

5708411

PubChem SID

162047096

Registration numbers

Properties

Safety Information

MSDS Link