Geometry & MOs

Info

ID:

438830

PubChem CID:

135228587

Reduced:

FSO5N6C33H41 (1)

Stoich.:

ABC5D6E33F41 (1)

Weight, g/mol:

638.268668

ΔHf, kcal/mol:

-182.48

Dipole, Da:

3.2

IP(EA), eV:

 -8.51(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-butan-2-yl-2-[1-[(2R)-2-[(2R)-2-cyanobutoxy]-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

Drug info:

PubChemData

Smile

CCC(CC)NC(=O)C(C)(C)N1C(=O)C2=C(N(C1=O)C[C@@H](C3=C(C=CC(=C3)F)OCC)OC[C@@H](C)C#N)SC(=C2C)N4C=CC=N4

DOS

IR

Vibrations