Geometry & MOs

Info

ID:	436534
PubChem CID:	135205012
Reduced:	N3F4O4C29H33 (1)
Stoich.:	A3B4C4D29E33 (1)
Weight, g/mol:	508.258674
ΔH_f, kcal/mol:	-340.99
Dipole, Da:	8.61
IP(EA), eV:	-8.59(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-tert-butyl-N-[3-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]benzamide

Drug info:

PubChemData

Smile

CCC(C)(C)CNC1=CC2=C(C=C1)[C@@]3(C(=O)C2)C(=O)N(CO3)CC(=O)N(CC4=CC=C(C=C4)F)[C@@H](C)C(F)(F)F

DOS

IR

Vibrations