Nelociguat

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Formula C19H17FN8O2
IUPAC Name methyl n-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-1-ium-2-id-3-yl]pyrimidin-5-yl]carbamate
Molecular Mass 408.389 g·mol−1
Heat of Formation 39.5 ± 16.7 kJ·mol−1
Dipole Moment 4.33 ± 1.08 D
Volume 448.57 Å 3
Surface Area 399.75 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • methyl n-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
  • n-[4,6-diamino-2-[1-(2-fluorobenzyl)pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamic acid methyl ester
  • n-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-3-pyrazolo[5,4-b]pyridinyl]-5-pyrimidinyl]carbamic acid methyl ester
InChIKey FTQHGWIXJSSWOY-UHFFFAOYSA-N
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