Geometry & MOs

Info

ID:

441681

PubChem CID:

135240343

Reduced:

SF2O3N7C29H33 (1)

Stoich.:

AB2C3D7E29F33 (1)

Weight, g/mol:

623.269002

ΔHf, kcal/mol:

-111.28

Dipole, Da:

5.26

IP(EA), eV:

 -8.37(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

C[C@H]1CN(C[C@@H](N1C)C)C(C)C(=O)NC2=CC=CC3=C2NC=C3C4=NC(=NC=C4F)NC5=C(C(=CC=C5)S(=O)(=O)C)F

DOS

IR

Vibrations