Geometry & MOs

Info

ID:	49754
PubChem CID:	11533730
Reduced:	SF3O3N7C22H22 (1)
Stoich.:	AB3C3D7E22F22 (1)
Weight, g/mol:	521.20386
ΔH_f, kcal/mol:	-199.68
Dipole, Da:	4.57
IP(EA), eV:	-8.57(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(isoquinolin-5-ylamino)-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=N1)N(C)S(=O)(=O)C)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4

DOS

IR

Vibrations