5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine

C13H17BrFN3 — CID 66673757

IUPAC5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine
SMILESF[C@@H]1CCN([C@H]2CCN(c3ccc(Br)cn3)C2)C1
InChIInChI=1S/C13H17BrFN3/c14-10-1-2-13(16-7-10)18-6-4-12(9-18)17-5-3-11(15)8-17/h1-2,7,11-12H,3-6,8-9H2/t11-,12+/m1/s1
InChIKeyMBQUTYJJPNCVSZ-NEPJUHHUSA-N
MW314.20 g/mol
LogP2.47
Rot. Bonds2

About 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine

5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine (PubChem CID 66673757) has the molecular formula C13H17BrFN3 and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine
PubChem CID66673757
Molecular FormulaC13H17BrFN3
Molecular Weight314.20 g/mol
Exact Mass313.06
IUPAC Name5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine
SMILESF[C@@H]1CCN([C@H]2CCN(c3ccc(Br)cn3)C2)C1
InChIInChI=1S/C13H17BrFN3/c14-10-1-2-13(16-7-10)18-6-4-12(9-18)17-5-3-11(15)8-17/h1-2,7,11-12H,3-6,8-9H2/t11-,12+/m1/s1
InChIKeyMBQUTYJJPNCVSZ-NEPJUHHUSA-N
XLogP2.47
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine?
The IUPAC name of 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine (CID 66673757) is 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine.
What is the SMILES notation for 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine?
The canonical SMILES for 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine is F[C@@H]1CCN([C@H]2CCN(c3ccc(Br)cn3)C2)C1.
What is the InChIKey of 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine?
The InChIKey is MBQUTYJJPNCVSZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17BrFN3/c14-10-1-2-13(16-7-10)18-6-4-12(9-18)17-5-3-11(15)8-17/h1-2,7,11-12H,3-6,8-9H2/t11-,12+/m1/s1.
What are the key properties of 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine?
5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine has a molecular weight of 314.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-3-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolidin-1-yl]pyridine is sourced from PubChem (CID 66673757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).