Geometry & MOs

Info

ID:	330846
PubChem CID:	127248253
Reduced:	SO2N5C23H31 (1)
Stoich.:	AB2C5D23E31 (1)
Weight, g/mol:	449.16856
ΔH_f, kcal/mol:	-23.79
Dipole, Da:	3.71
IP(EA), eV:	-8.71(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)CN2CCC(C2)C3=C(SC4=C3C=CC=N4)C(=O)NCCOC)C

DOS

IR

Vibrations