Geometry & MOs

Info

ID:

321277

PubChem CID:

126665650

Reduced:

SF4O4N6C38H44 (1)

Stoich.:

AB4C4D6E38F44 (1)

Weight, g/mol:

691.253015

ΔHf, kcal/mol:

-265.2

Dipole, Da:

4.35

IP(EA), eV:

 -8.6(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[7-[5-[[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)C(CCC4CC4)(C5=CN=CC=C5)N[S@](=O)C(C)(C)C)F

DOS

IR

Vibrations