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
Properties
Property | Value |
---|---|
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 |
QR Code | Generate QR Code |
Links | PubChem ChemSpider |
DOI | |
Downloads | Get JSON data Get MOL2 data Get SVG Image |
Elements | C F H Cl O N |