5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde

C17H21FN2O — CID 135019983

IUPAC5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde
SMILESCCCCC#Cc1nc(N2CCCCC2)c(F)cc1C=O
InChIInChI=1S/C17H21FN2O/c1-2-3-4-6-9-16-14(13-21)12-15(18)17(19-16)20-10-7-5-8-11-20/h12-13H,2-5,7-8,10-11H2,1H3
InChIKeyXDOSMGMKPPNYGA-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.57
Rot. Bonds4

About 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde

5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde (PubChem CID 135019983) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde
PubChem CID135019983
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde
SMILESCCCCC#Cc1nc(N2CCCCC2)c(F)cc1C=O
InChIInChI=1S/C17H21FN2O/c1-2-3-4-6-9-16-14(13-21)12-15(18)17(19-16)20-10-7-5-8-11-20/h12-13H,2-5,7-8,10-11H2,1H3
InChIKeyXDOSMGMKPPNYGA-UHFFFAOYSA-N
XLogP3.57
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde?
The IUPAC name of 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde (CID 135019983) is 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde.
What is the SMILES notation for 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde?
The canonical SMILES for 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde is CCCCC#Cc1nc(N2CCCCC2)c(F)cc1C=O.
What is the InChIKey of 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde?
The InChIKey is XDOSMGMKPPNYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-2-3-4-6-9-16-14(13-21)12-15(18)17(19-16)20-10-7-5-8-11-20/h12-13H,2-5,7-8,10-11H2,1H3.
What are the key properties of 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde?
5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde has a molecular weight of 288.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hex-1-ynyl-6-piperidin-1-ylpyridine-3-carbaldehyde is sourced from PubChem (CID 135019983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).