Geometry & MOs

Info

ID:

439718

PubChem CID:

135229521

Reduced:

NOH41C63 (1)

Stoich.:

ABC41D63 (1)

Weight, g/mol:

655.301936

ΔHf, kcal/mol:

229.97

Dipole, Da:

1.51

IP(EA), eV:

 -7.88(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-methoxy-4-[1-[2-oxo-2-[1-(5-pyrimidin-2-ylpyridin-2-yl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)but-2-ynamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4C5=CC=CC=C5)C6=CC7=C(C=C6)C8=CC=CC=C8C79C1=C(C2=CC=CC=C2C=C1)OC1=C9C=CC2=CC=CC=C21

DOS

IR

Vibrations