Geometry & MOs

Info

ID:	127384
PubChem CID:	51000774
Reduced:	ON6C23H30 (1)
Stoich.:	AB6C23D30 (1)
Weight, g/mol:	398.185509
ΔH_f, kcal/mol:	10.95
Dipole, Da:	3.35
IP(EA), eV:	-8.42(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=CC=C1NCC(=O)NC2CCCN(C2)C3=NC=NC4=C3C=CN4

DOS

IR

Vibrations