5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile

C14H8FN3 — CID 170352402

IUPAC5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile
SMILESC#Cc1c(-c2ccc(F)c(C#N)c2)ccnc1N
InChIInChI=1S/C14H8FN3/c1-2-11-12(5-6-18-14(11)17)9-3-4-13(15)10(7-9)8-16/h1,3-7H,(H2,17,18)
InChIKeyIYKCEMOPTVKYJS-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.32
Rot. Bonds1

About 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile

5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile (PubChem CID 170352402) has the molecular formula C14H8FN3 and a molecular weight of 237.24 g/mol. Its IUPAC name is 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile
PubChem CID170352402
Molecular FormulaC14H8FN3
Molecular Weight237.24 g/mol
Exact Mass237.07
IUPAC Name5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile
SMILESC#Cc1c(-c2ccc(F)c(C#N)c2)ccnc1N
InChIInChI=1S/C14H8FN3/c1-2-11-12(5-6-18-14(11)17)9-3-4-13(15)10(7-9)8-16/h1,3-7H,(H2,17,18)
InChIKeyIYKCEMOPTVKYJS-UHFFFAOYSA-N
XLogP2.32
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-2-fluorobenzonitrile
CID 58209112
5-(5-amino-1,2-dimethylimidazol-4-yl)-2-fluorobenzonitrile
CID 107936587
5-(2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 24901883
5-(3-amino-1H-pyrazol-5-yl)-2-fluorobenzonitrile
CID 83396217
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732
2-fluoro-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzonitrile;formic acid
CID 69173933
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731
4-[7-(3-cyano-4-fluorophenyl)furo[3,2-b]pyridin-2-yl]benzoic acid
CID 149319880
5-[3-(ethylamino)pyrazin-2-yl]-2-fluorobenzonitrile
CID 114018085
2-fluoro-5-(2-methoxyquinolin-3-yl)benzonitrile
CID 155910711
2-amino-3-(3,4,5-trichlorophenyl)pyridine-4-carbonitrile
CID 119021726
2-amino-3-methylpyridine-4-carbonitrile
CID 119015865

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile (CID 170352402) is 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile is C#Cc1c(-c2ccc(F)c(C#N)c2)ccnc1N.
What is the InChIKey of 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile?
The InChIKey is IYKCEMOPTVKYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3/c1-2-11-12(5-6-18-14(11)17)9-3-4-13(15)10(7-9)8-16/h1,3-7H,(H2,17,18).
What are the key properties of 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile?
5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile has a molecular weight of 237.24 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-3-ethynyl-4-pyridinyl)-2-fluorobenzonitrile is sourced from PubChem (CID 170352402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).