Geometry & MOs

Info

ID:	329180
PubChem CID:	126731539
Reduced:	OSF2N5C21H23 (1)
Stoich.:	ABC2D5E21F23 (1)
Weight, g/mol:	503.079444
ΔH_f, kcal/mol:	-60.52
Dipole, Da:	4.74
IP(EA), eV:	-8.67(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(4-chloro-3-fluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

CC(C)NC1=NC=NC2=C1C(=CN2)C(=O)C3=C(C=CC(=C3F)NSC4CCCC4)F

DOS

IR

Vibrations