Geometry & MOs

Info

ID:

442880

PubChem CID:

135256708

Reduced:

O3N8H24C27 (1)

Stoich.:

A3B8C24D27 (1)

Weight, g/mol:

554.210262

ΔHf, kcal/mol:

63.48

Dipole, Da:

6.9

IP(EA), eV:

 -8.91(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-fluoro-N-[[6-(6-fluoro-2-methylpyridin-3-yl)pyridin-3-yl]methyl]-5-[4-methyl-6-[[(5Z)-5-(methylaminomethylidene)pyrazol-3-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C2=CN=C(C=C2)C(=O)NCC3=CN=C(C=C3)C4=CN=C(C=C4)OC)NC5=NOC(=C5)C

DOS

IR

Vibrations