Geometry & MOs

Info

ID:

445437

PubChem CID:

135267035

Reduced:

O2F6N8H28C35 (1)

Stoich.:

A2B6C8D28E35 (1)

Weight, g/mol:

836.191928

ΔHf, kcal/mol:

-119.73

Dipole, Da:

4.3

IP(EA), eV:

 -9.08(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,5S)-8-[2-[[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-6,6-difluoro-N-methyl-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yne-10-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=CN3C(=NN=C3N)C=C2)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C(C(CC6(F)F)C#C)C(=N5)C(F)F)O

DOS

IR

Vibrations