Geometry & MOs

Info

ID:

437466

PubChem CID:

135226391

Reduced:

FO4N10C33H39 (1)

Stoich.:

AB4C10D33E39 (1)

Weight, g/mol:

690.30022

ΔHf, kcal/mol:

-29.02

Dipole, Da:

8.99

IP(EA), eV:

 -8.4(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-2-phenylpyrazol-3-yl]-3-[(4R,5S)-5-(2-fluoropyridin-4-yl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CN=C(N=C2)N3C[C@@H]4COC[C@H](C3)N4C)C5=CC=CC=C5)NC(=O)N[C@@H]6CN(O[C@H]6C7=CC(=NC=C7)F)CCOC

DOS

IR

Vibrations