3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine

C15H18BrFN2O — CID 178173443

IUPAC3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine
SMILESCO[C@@H](C)c1ncc(C#CCN2CC[C@@H](F)C2)cc1Br
InChIInChI=1S/C15H18BrFN2O/c1-11(20-2)15-14(16)8-12(9-18-15)4-3-6-19-7-5-13(17)10-19/h8-9,11,13H,5-7,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyNMEHWKOBGCMEEE-WCQYABFASA-N
MW341.22 g/mol
LogP2.95
Rot. Bonds3

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

3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine (PubChem CID 178173443) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine
PubChem CID178173443
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine
SMILESCO[C@@H](C)c1ncc(C#CCN2CC[C@@H](F)C2)cc1Br
InChIInChI=1S/C15H18BrFN2O/c1-11(20-2)15-14(16)8-12(9-18-15)4-3-6-19-7-5-13(17)10-19/h8-9,11,13H,5-7,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyNMEHWKOBGCMEEE-WCQYABFASA-N
XLogP2.95
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine?
The IUPAC name of 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine (CID 178173443) is 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine.
What is the SMILES notation for 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine?
The canonical SMILES for 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine is CO[C@@H](C)c1ncc(C#CCN2CC[C@@H](F)C2)cc1Br.
What is the InChIKey of 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine?
The InChIKey is NMEHWKOBGCMEEE-WCQYABFASA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-11(20-2)15-14(16)8-12(9-18-15)4-3-6-19-7-5-13(17)10-19/h8-9,11,13H,5-7,10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine?
3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine has a molecular weight of 341.22 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]-2-[(1S)-1-methoxyethyl]pyridine is sourced from PubChem (CID 178173443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).