Geometry & MOs

Info

ID:	378800
PubChem CID:	134224900
Reduced:	N6H16C17 (1)
Stoich.:	A6B16C17 (1)
Weight, g/mol:	481.130792
ΔH_f, kcal/mol:	110.5
Dipole, Da:	5.11
IP(EA), eV:	-8.86(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopropylsulfanyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CCC(C1)(C#N)NC2=NC(=NC=C2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations