Geometry & MOs

Info

ID:

326188

PubChem CID:

126687024

Reduced:

ClFOSN8C21H22 (1)

Stoich.:

ABCDE8F21G22 (1)

Weight, g/mol:

446.199715

ΔHf, kcal/mol:

42.82

Dipole, Da:

6.1

IP(EA), eV:

 -8.44(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2R)-2-[[[2-(5-chloro-4-methyl-3a,4-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CN1C=C(N=C1)S(=O)N2CCCC(C2)CNC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)Cl

DOS

IR

Vibrations