2-{[6-(3-Carbamimidoylphenoxy)-4-(Diisopropylamino)-3,5-Difluoro-2-Pyridinyl]Oxy}-5-(Isobutylcarbamoyl)Benzoic Acid

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Properties Simple | Detailed

Formula C30H35F2N5O5
IUPAC Name 2-[[6-(3-carbamimidoylphenoxy)-4-(diisopropylamino)-3,5-difluoro-2-pyridyl]oxy]-5-(isobutylcarbamoyl)benzoic acid
Molecular Mass 583.626 g·mol−1
Heat of Formation -961.0 ± 16.7 kJ·mol−1
Dipole Moment 2.23 ± 1.08 D
Volume 701.77 Å 3
Surface Area 506.54 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[6-(3-carbamimidoylphenoxy)-4-(di(propan-2-yl)amino)-3,5-difluoro-pyridin-2-yl]oxy-5-(2-methylpropylcarbamoyl)benzoic acid
  • 2-[6-(3-carbamimidoylphenoxy)-4-(di(propan-2-yl)amino)-3,5-difluoropyridin-2-yl]oxy-5-(2-methylpropylcarbamoyl)benzoic acid
  • 2-[[6-(3-amidinophenoxy)-4-(diisopropylamino)-3,5-difluoro-2-pyridyl]oxy]-5-(isobutylcarbamoyl)benzoic acid
  • 2-[[6-(3-carbamimidoylphenoxy)-4-(diisopropylamino)-3,5-difluoro-2-pyridyl]oxy]-5-[(isobutylamino)-oxomethyl]benzoic acid
InChIKey JLWMMYZWEHHTFF-UHFFFAOYSA-N
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