Geometry & MOs

Info

ID:

181430

PubChem CID:

76747306

Reduced:

ClFO2N8C26H32 (1)

Stoich.:

ABC2D8E26F32 (1)

Weight, g/mol:

498.205863

ΔHf, kcal/mol:

-47.8

Dipole, Da:

6.86

IP(EA), eV:

 -8.77(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

azetidin-2-yl-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1CC(NN1)NC2=NC(=NC=C2Cl)NC3=C(C=C(C(=C3)C)C4CCN(CC4)C(=O)C5=C(N=C(O5)C)C)F

DOS

IR

Vibrations