(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

• ChemBase ID: 6058
• Molecular Formular: C20H18F3N5O
• Molecular Mass: 401.3850296
• Monoisotopic Mass: 401.14634488
• SMILES: n1c(ccc(c2cc(N3C[C@@H]([C@@H](c4cc(c(F)cc4F)F)C3)N)ncn2)c1)OC
• Canonical SMILES: COc1ccc(cn1)c1ncnc(c1)N1C[C@@H]([C@H](C1)c1cc(F)c(cc1F)F)N
• InChI: InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1
• InChIKey: IFKWHPAWYJARQJ-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• Synonyms: (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE

Database IDs

• PubChem SID: 160969483; 99444916
• PubChem CID: 24180585

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17705165
• LogD (pH = 7.4): 1.1904558
• Log P: 3.1968777
• Molar Refractivity: 102.5254 cm^3
• Polarizability: 38.970238 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.77
• LOG S: -3.69
• Solubility (Water): 8.15e-02 g/l

DETAILS

DrugBank - DB08445

Drug information: experimental