Geometry & MOs

Info

ID:

427178

PubChem CID:

135155880

Reduced:

O2F4N6C35H40 (1)

Stoich.:

A2B4C6D35E40 (1)

Weight, g/mol:

725.209768

ΔHf, kcal/mol:

-209.18

Dipole, Da:

3.88

IP(EA), eV:

 -9.64(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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)CC[C@]1(C(N(C(=N1)N)C(CC2CCCC2)C3=CC(=C(C=C3)C(F)(F)F)C(=O)N4CC5=NC=CN=C5C4)O)C6=CC=C(C=C6)F

DOS

IR

Vibrations