Geometry & MOs

Info

ID:

325497

PubChem CID:

126683644

Reduced:

F3O3N9C23H26 (1)

Stoich.:

A3B3C9D23E26 (1)

Weight, g/mol:

467.173959

ΔHf, kcal/mol:

-170.99

Dipole, Da:

7.1

IP(EA), eV:

 -8.86(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R)-2-[2-[2-methylsulfonyl-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethyl]cyclopropane-1-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H](C(F)(F)F)NC(=O)C1=NC(=NC(=N1)OC[C@@H]2C[C@@H]2C#N)N3CCC(CC3)C4=NC(=C(C=C4)N)C(=O)N

DOS

IR

Vibrations