Geometry & MOs

Info

ID:

321329

PubChem CID:

126665813

Reduced:

O3F4N6H36C40 (1)

Stoich.:

A3B4C6D36E40 (1)

Weight, g/mol:

799.313901

ΔHf, kcal/mol:

-124.19

Dipole, Da:

10.12

IP(EA), eV:

 -8.47(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(6-carbamoylpyridin-3-yl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CN(C1CC1)C(C2=CC=CC=C2)C3=CC(=C(C=C3)F)NC(=O)C4=CC(=NN4C5=CC6=C(C=C5)C=CN(C6=N)CC7=C(C=C(C=C7)OC)OC)C(F)(F)F

DOS

IR

Vibrations