3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

C17H14FN3 — CID 129092950

IUPAC3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1cccc(N2CC3CC3(C#Cc3ncccn3)C2)c1
InChIInChI=1S/C17H14FN3/c18-14-3-1-4-15(9-14)21-11-13-10-17(13,12-21)6-5-16-19-7-2-8-20-16/h1-4,7-9,13H,10-12H2
InChIKeyPSMGEHUVWDNIKB-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.49
Rot. Bonds1

About 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 129092950) has the molecular formula C17H14FN3 and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
PubChem CID129092950
Molecular FormulaC17H14FN3
Molecular Weight279.32 g/mol
Exact Mass279.12
IUPAC Name3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1cccc(N2CC3CC3(C#Cc3ncccn3)C2)c1
InChIInChI=1S/C17H14FN3/c18-14-3-1-4-15(9-14)21-11-13-10-17(13,12-21)6-5-16-19-7-2-8-20-16/h1-4,7-9,13H,10-12H2
InChIKeyPSMGEHUVWDNIKB-UHFFFAOYSA-N
XLogP2.49
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.49
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-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 129092950) is 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is Fc1cccc(N2CC3CC3(C#Cc3ncccn3)C2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is PSMGEHUVWDNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3/c18-14-3-1-4-15(9-14)21-11-13-10-17(13,12-21)6-5-16-19-7-2-8-20-16/h1-4,7-9,13H,10-12H2.
What are the key properties of 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 279.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129092950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).