Geometry & MOs

Info

ID:	326194
PubChem CID:	126687053
Reduced:	N2O3C23H28 (1)
Stoich.:	A2B3C23D28 (1)
Weight, g/mol:	498.140487
ΔH_f, kcal/mol:	-110.0
Dipole, Da:	2.71
IP(EA), eV:	-8.59(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(3-methoxyphenyl)sulfanylpiperidin-3-yl]methyl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)N2C[C@H]3C[C@@](C[C@]3(C2)C)(C4=CC(=CC=C4)OC)O

DOS

IR

Vibrations