Geometry & MOs

Info

ID:

427156

PubChem CID:

135155746

Reduced:

N3O5C27H33 (1)

Stoich.:

A3B5C27D33 (1)

Weight, g/mol:

783.288019

ΔHf, kcal/mol:

-176.72

Dipole, Da:

4.63

IP(EA), eV:

 -9.57(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

Drug info:

PubChemData

Smile

CC(C)C[C@@]1(C(=O)N(C(=N1)NC(=O)OC(C)(C)C)CC2=CC(=CC=C2)C(=O)OC)C3=CC=CC=C3

DOS

IR

Vibrations