(1S,7R)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

• ChemBase ID: 129735
• Molecular Formular: C19H21F2N3O
• Molecular Mass: 345.3863464
• Monoisotopic Mass: 345.16526875
• SMILES: CC(C)(C)NC(=O)c1nn(c2c1[C@@H]1CC[C@H]2C1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(c2c1[C@H]1CC[C@@H]2C1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m1/s1
• InChIKey: NTPZXHMTJGOMCJ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7R)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.0^2,^6]deca-2(6),4-diene-5-carboxamide
• IUPAC Traditional name: (1S,7R)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.0^2,^6]deca-2(6),4-diene-5-carboxamide
• Synonyms: Tedalinab

Database IDs

• CAS Number: 916591-01-0
• PubChem SID: 162224024
• PubChem CID: 24872953
• Wikipedia Title: Tedalinab

CALCULATED PROPERTIES

• Acid pKa: 14.396887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8186388
• LogD (pH = 7.4): 3.8186398
• Log P: 3.8186398
• Molar Refractivity: 92.3919 cm^3
• Polarizability: 34.572155 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true