Geometry & MOs

Info

ID:	127385
PubChem CID:	51000775
Reduced:	ON6H22C23 (1)
Stoich.:	AB6C22D23 (1)
Weight, g/mol:	386.185509
ΔH_f, kcal/mol:	70.2
Dipole, Da:	5.65
IP(EA), eV:	-8.21(-1.03)
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]-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=NC3=C2C=CN3)C4=CC(=CC=C4)NC(=O)C5=CC=CC=N5

DOS

IR

Vibrations