Geometry & MOs

Info

ID:	378812
PubChem CID:	134224913
Reduced:	ClF2N3O3C24H26 (1)
Stoich.:	AB2C3D3E24F26 (1)
Weight, g/mol:	366.141594
ΔH_f, kcal/mol:	-147.7
Dipole, Da:	3.11
IP(EA), eV:	-8.83(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide

Drug info:

PubChemData

Smile

C/C=C\C(=N/C(=C)NC1CCOCC1)\C2=CC(=O)N(C=C2F)C(CO)C3=CC(=C(C=C3)Cl)F

DOS

IR

Vibrations