Geometry & MOs

Info

ID:

435119

PubChem CID:

135181035

Reduced:

ClF2O2N3C22H22 (1)

Stoich.:

AB2C2D3E22F22 (1)

Weight, g/mol:

1182.282938

ΔHf, kcal/mol:

-127.71

Dipole, Da:

1.12

IP(EA), eV:

 -8.54(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3R,4S)-4-[[8-[3-[2-[2,4-dichloro-3-[8-(3,3-difluoropyrrolidin-1-yl)-2-[[(3S,4R)-4-(prop-2-enoylamino)oxolan-3-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-5-methoxyphenoxy]ethoxy]pyrrolidin-1-yl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC2=C(N=C(C=C2C=N1)C3=C(C(=CC(=C3Cl)OC)OC)C)N4CCC(C4)(F)F

DOS

IR

Vibrations