Geometry & MOs

Info

ID:	321218
PubChem CID:	126665386
Reduced:	O2F3N6H17C18 (1)
Stoich.:	A2B3C6D17E18 (1)
Weight, g/mol:	406.136508
ΔH_f, kcal/mol:	-131.12
Dipole, Da:	7.56
IP(EA), eV:	-8.96(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](C[C@@H]([C@H]1NC2=NC=NC3=NNC(=C32)C(=O)NCC4=C(C=CC(=C4)F)F)O)F

DOS

IR

Vibrations