3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

C17H13F2N3 — CID 129091893

IUPAC3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1
InChIInChI=1S/C17H13F2N3/c18-13-6-14(19)8-15(7-13)22-10-12-9-17(12,11-22)3-2-16-20-4-1-5-21-16/h1,4-8,12H,9-11H2
InChIKeyVOOLGEDNKZKXCN-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.63
Rot. Bonds1

About 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 129091893) has the molecular formula C17H13F2N3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
PubChem CID129091893
Molecular FormulaC17H13F2N3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1
InChIInChI=1S/C17H13F2N3/c18-13-6-14(19)8-15(7-13)22-10-12-9-17(12,11-22)3-2-16-20-4-1-5-21-16/h1,4-8,12H,9-11H2
InChIKeyVOOLGEDNKZKXCN-UHFFFAOYSA-N
XLogP2.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.63
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-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 129091893) is 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is Fc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is VOOLGEDNKZKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3/c18-13-6-14(19)8-15(7-13)22-10-12-9-17(12,11-22)3-2-16-20-4-1-5-21-16/h1,4-8,12H,9-11H2.
What are the key properties of 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 297.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129091893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).