Geometry & MOs

Info

ID:

326260

PubChem CID:

126687246

Reduced:

ClFO2N6C26H30 (1)

Stoich.:

ABC2D6E26F30 (1)

Weight, g/mol:

558.19463

ΔHf, kcal/mol:

-33.73

Dipole, Da:

8.25

IP(EA), eV:

 -7.89(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)N2CCCC(C2)CNC3=C(CN/C(=C\4/C=NC5C4=CC(=CN5)Cl)/N3)F)OC

DOS

IR

Vibrations