Geometry & MOs

Info

ID:

443833

PubChem CID:

135260132

Reduced:

ClSF4O4N7H32C36 (1)

Stoich.:

ABC4D4E7F32G36 (1)

Weight, g/mol:

808.272034

ΔHf, kcal/mol:

-171.15

Dipole, Da:

7.56

IP(EA), eV:

 -8.58(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-[3-(cyclopropylcarbamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)CCl)C(=NN3)NS(=O)(=O)C)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C(C=N5)[C@H]7C[C@H]7C6(F)F)O

DOS

IR

Vibrations