Geometry & MOs

Info

ID:	326208
PubChem CID:	126687123
Reduced:	O2N3C22H29 (1)
Stoich.:	A2B3C22D29 (1)
Weight, g/mol:	433.179314
ΔH_f, kcal/mol:	-61.95
Dipole, Da:	4.17
IP(EA), eV:	-8.8(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(CN1C[C@H]2CC(C[C@H]2C1)(CC3=CC=CC=C3)O)C4=CNC(=O)C=N4

DOS

IR

Vibrations