Geometry & MOs

Info

ID:	230069
PubChem CID:	87570013
Reduced:	O3N5H15C16 (1)
Stoich.:	A3B5C15D16 (1)
Weight, g/mol:	576.145691
ΔH_f, kcal/mol:	-5.56
Dipole, Da:	8.46
IP(EA), eV:	-8.76(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-3,5,6-trifluorobenzonitrile;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CCOC1=NC(=NC2=NC=C(N=C21)C3=CC(=C(C=C3)OC)C=O)N

DOS

IR

Vibrations