Geometry & MOs

Info

ID:

305993

PubChem CID:

124999952

Reduced:

ClO3N4C24H29 (1)

Stoich.:

AB3C4D24E29 (1)

Weight, g/mol:

513.205529

ΔHf, kcal/mol:

-86.42

Dipole, Da:

5.49

IP(EA), eV:

 -9.45(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3-chloro-2-fluorophenyl)-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1(CCN(CC1)C(=O)COC)C(=O)N2CCC[C@@H]2C3=NC(=NC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations