Geometry & MOs

Info

ID:

445469

PubChem CID:

135267250

Reduced:

ClSO3F6N7H34C39 (1)

Stoich.:

ABC3D6E7F34G39 (1)

Weight, g/mol:

703.18972

ΔHf, kcal/mol:

-198.98

Dipole, Da:

8.64

IP(EA), eV:

 -8.52(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)NS(=O)(=O)C)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@@H]7[C@@H](C7=C)C6(F)F)C(=N5)C(F)F

DOS

IR

Vibrations