Geometry & MOs

Info

ID:

433327

PubChem CID:

135173464

Reduced:

SF3O5N7C38H40 (1)

Stoich.:

AB3C5D7E38F40 (1)

Weight, g/mol:

668.275645

ΔHf, kcal/mol:

-174.39

Dipole, Da:

5.4

IP(EA), eV:

 -8.13(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[4-[4-(2,2-diethoxyethyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenyl]methanone

Drug info:

PubChemData

Smile

CC(C)C(C1=CC(=NO1)OCCN2CCN(CC2)C3=CC=C(C=C3)C4=CC5=C(NC=C5C(=O)C6=C(C=CC(=C6F)NSN7CC[C@H](C7)F)F)N=C4)C(=O)O

DOS

IR

Vibrations