N~2~-{5-Chloro-1-[(3S,4S)-3-Fluoro-1-(3-Oxetanyl)-4-Piperidinyl]-1H-Pyrazol-4-Yl}-N~4~-Methyl-5-(Trifluoromethyl)-2,4-Pyrimidinediamine

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Properties Simple | Detailed

Formula C17H20ClF4N7O
IUPAC Name n2-[5-chloro-1-[(1s,3s,4s)-3-fluoro-1-(oxetan-3-yl)-4-piperidyl]pyrazol-1-ium-2-id-4-yl]-n4-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
Molecular Mass 449.834 g·mol−1
Heat of Formation -586.3 ± 16.7 kJ·mol−1
Dipole Moment 7.44 ± 1.08 D
Volume 476.25 Å 3
Surface Area 415.95 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 2.24 ± eV
Point Group Symmetry C1
InChIKey PUXPEQJKNAWNQA-AAEUAGOBSA-N
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Elements C F H Cl O N