Geometry & MOs

Info

ID:	190493
PubChem CID:	78011664
Reduced:	SN2O2C18H20 (1)
Stoich.:	AB2C2D18E20 (1)
Weight, g/mol:	405.152493
ΔH_f, kcal/mol:	-23.67
Dipole, Da:	7.73
IP(EA), eV:	-8.86(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1C=C(C(=NC1=O)C)C2CC=C(S2)C(C3=CC=CC=N3)O

DOS

IR

Vibrations