Geometry & MOs

Info

ID:

436551

PubChem CID:

135205280

Reduced:

FO2N6C31H33 (1)

Stoich.:

AB2C6D31E33 (1)

Weight, g/mol:

660.322417

ΔHf, kcal/mol:

-40.49

Dipole, Da:

4.12

IP(EA), eV:

 -8.78(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-tert-butyl-N-[[2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C(=O)N(CC2)CC3=C(C=C(C=C3)C4=C5C(=NC=C4)NN=C5N[C@@H]6CCN(C6)C=O)F

DOS

IR

Vibrations