Geometry & MOs

Info

ID:

321381

PubChem CID:

126665930

Reduced:

F4O5N6C40H46 (1)

Stoich.:

A4B5C6D40E46 (1)

Weight, g/mol:

693.250907

ΔHf, kcal/mol:

-343.5

Dipole, Da:

8.23

IP(EA), eV:

 -9.37(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(1-aminoisoquinolin-7-yl)-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C(C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CNC(=O)OC(C)(C)C)C(F)(F)F)NCC5CC5

DOS

IR

Vibrations