Geometry & MOs

Info

ID:

312499

PubChem CID:

126605933

Reduced:

O2N9C22H25 (1)

Stoich.:

A2B9C22D25 (1)

Weight, g/mol:

610.243928

ΔHf, kcal/mol:

57.76

Dipole, Da:

3.03

IP(EA), eV:

 -8.53(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-tert-butyl-2-[5-(difluoromethoxy)-2-[[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]amino]benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Drug info:

PubChemData

Smile

CC1C=C/C(=C(\C2=CN=C3C(=N2)C(=CN3)C(=O)N[C@H](C)C(=O)N4CC(C4)C#N)/N)/C(=N1)NC

DOS

IR

Vibrations