Geometry & MOs

Info

ID:

229763

PubChem CID:

87568851

Reduced:

NO4C21H23 (1)

Stoich.:

AB4C21D23 (1)

Weight, g/mol:

708.06791

ΔHf, kcal/mol:

-113.18

Dipole, Da:

2.9

IP(EA), eV:

 -8.74(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(3S)-1-(6-bromo-3-fluoropyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(CC1=CC=CC=C1)C(=C=O)C2=CC=C(C=C2)OC

DOS

IR

Vibrations