Geometry & MOs

Info

ID:	326282
PubChem CID:	126687273
Reduced:	ClOF2N7C22H24 (1)
Stoich.:	ABC2D7E22F24 (1)
Weight, g/mol:	356.176087
ΔH_f, kcal/mol:	-76.65
Dipole, Da:	7.79
IP(EA), eV:	-8.94(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]methyl]pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1C[C@@H](C[C@@H](C1)NC(=O)N2CC[C@@H](C2)F)NC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)Cl

DOS

IR

Vibrations