2-{4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

• ChemBase ID: 5998
• Molecular Formular: C17H24F2N6O
• Molecular Mass: 366.4088664
• Monoisotopic Mass: 366.19796586
• SMILES: FC1(F)CCN(C1)C(=O)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ncccn1
• Canonical SMILES: O=C(N1CCC(C1)(F)F)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
• InChIKey: QWEWGXUTRTXFRF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine
• Synonyms: 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine

Database IDs

• PubChem SID: 99444853; 160969423
• PubChem CID: 11516136

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7582328
• LogD (pH = 7.4): -1.5618873
• Log P: 0.39725336
• Molar Refractivity: 93.0343 cm^3
• Polarizability: 35.2166 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.17
• LOG S: -2.44
• Solubility (Water): 1.33e+00 g/l

DETAILS

DrugBank - DB08382

Drug information: experimental