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

• ChemBase ID: 5307
• Molecular Formular: C21H19F3N4O2S
• Molecular Mass: 448.4613696
• Monoisotopic Mass: 448.11808153
• SMILES: c1(cc(c(cc1[C@H]1CN(C[C@@H]1N)c1cc(c2cccc(c2)S(=O)(=O)C)ncn1)F)F)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
• InChIKey: OAWGQHXWGXOUKV-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968736; 99444137
• PubChem CID: 16750059

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.688145
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21663941
• LogD (pH = 7.4): 0.8114426
• Log P: 2.8180726
• Molar Refractivity: 111.9092 cm^3
• Polarizability: 43.340813 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.26
• LOG S: -4.47
• Solubility (Water): 1.51e-02 g/l

DETAILS

DrugBank - DB07666

Drug information: experimental