N-{[(2S,4S)-4-fluoro-1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide

• ChemBase ID: 491455
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N2CCCCC2)n[nH]c2c1cccc2
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1n[nH]c2c1cccc2)CNC(=O)N1CCCCC1
• InChI: InChI=1S/C19H24FN5O2/c20-13-10-14(11-21-19(27)24-8-4-1-5-9-24)25(12-13)18(26)17-15-6-2-3-7-16(15)22-23-17/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,21,27)(H,22,23)/t13-,14-/m0/s1
• InChIKey: GKCYYHFYEWLPEM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoro-1-(1H-indazol-3-ylcarbonyl)pyrrolidin-2-yl]methyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1751356
• LogD (pH = 7.4): 1.174458
• Log P: 1.1751447
• Molar Refractivity: 99.4156 cm^3
• Polarizability: 38.34769 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -2.43
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3