3-{[3-(2-Cyano-2-Propanyl)Benzoyl]Amino}-2,6-Difluoro-N-(3-Methoxy-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)Benzamide

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Properties Simple | Detailed

Formula C25H20F2N6O3
IUPAC Name 3-[[3-(1-cyano-1-methyl-ethyl)benzoyl]amino]-2,6-difluoro-n-(3-methoxypyrazolo[3,4-b]pyridin-2-ium-7a-ylium-5-yl)benzamide
Molecular Mass 490.462 g·mol−1
Heat of Formation -223.5 ± 16.7 kJ·mol−1
Dipole Moment 10.10 ± 1.08 D
Volume 542.69 Å 3
Surface Area 483.77 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
InChIKey BCTNUFBSYWOHHJ-UHFFFAOYSA-N
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