1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

C36H27F3N8 — CID 158885188

IUPAC1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESC(#CC12CNCC1C2)c1ncccn1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1
InChIInChI=1S/C18H13FN4.C11H11N3.C7H3F2N/c19-15-6-13(10-20)7-16(8-15)23-11-14-9-18(14,12-23)3-2-17-21-4-1-5-22-17;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11;1-10-7-3-5(8)2-6(9)4-7/h1,4-8,14H,9,11-12H2;1,4-5,9,12H,6-8H2;2-4H
InChIKeyJDNRUKMYCCUQEZ-UHFFFAOYSA-N
MW628.66 g/mol
LogP5.32
Rot. Bonds1

About 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 158885188) has the molecular formula C36H27F3N8 and a molecular weight of 628.66 g/mol. Its IUPAC name is 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
PubChem CID158885188
Molecular FormulaC36H27F3N8
Molecular Weight628.66 g/mol
Exact Mass628.23
IUPAC Name1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESC(#CC12CNCC1C2)c1ncccn1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1
InChIInChI=1S/C18H13FN4.C11H11N3.C7H3F2N/c19-15-6-13(10-20)7-16(8-15)23-11-14-9-18(14,12-23)3-2-17-21-4-1-5-22-17;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11;1-10-7-3-5(8)2-6(9)4-7/h1,4-8,14H,9,11-12H2;1,4-5,9,12H,6-8H2;2-4H
InChIKeyJDNRUKMYCCUQEZ-UHFFFAOYSA-N
XLogP5.32
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 158885188) is 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is C(#CC12CNCC1C2)c1ncccn1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is JDNRUKMYCCUQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4.C11H11N3.C7H3F2N/c19-15-6-13(10-20)7-16(8-15)23-11-14-9-18(14,12-23)3-2-17-21-4-1-5-22-17;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11;1-10-7-3-5(8)2-6(9)4-7/h1,4-8,14H,9,11-12H2;1,4-5,9,12H,6-8H2;2-4H.
What are the key properties of 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 628.66 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 158885188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).