Geometry & MOs

Info

ID:	326162
PubChem CID:	126686822
Reduced:	ClFO2N7C19H23 (1)
Stoich.:	ABC2D7E19F23 (1)
Weight, g/mol:	445.179314
ΔH_f, kcal/mol:	-57.23
Dipole, Da:	6.87
IP(EA), eV:	-8.64(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-3-[amino-[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-cyclobutylmethanone

Drug info:

PubChemData

Smile

C[C@](C(=O)N1CCCOCC1)(N)NC2=C(CN=C(N2)C3=CNC4=C3C=C(C=N4)Cl)F

DOS

IR

Vibrations