Geometry & MOs

Info

ID:

299621

PubChem CID:

117688192

Reduced:

F4O4N5C28H31 (1)

Stoich.:

A4B4C5D28E31 (1)

Weight, g/mol:

577.231217

ΔHf, kcal/mol:

-322.98

Dipole, Da:

5.51

IP(EA), eV:

 -9.49(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1S,2R,4S)-2-fluoro-4-[[(2S)-2-hydroxypropanoyl]amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(N1)C(=NC=N2)C3=C(C=CC(=C3)C(F)(F)F)OCC4CC4)C(=O)NC5CCC(CC5F)NC(=O)[C@H](C)O

DOS

IR

Vibrations