4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile

C17H15FN4 — CID 18629461

IUPAC4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile
SMILESCC(N)(c1ccc(C#N)c(F)c1)c1cncn1C#CC1CC1
InChIInChI=1S/C17H15FN4/c1-17(20,14-5-4-13(9-19)15(18)8-14)16-10-21-11-22(16)7-6-12-2-3-12/h4-5,8,10-12H,2-3,20H2,1H3
InChIKeyOCZAIPWOHPCXKG-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.34
Rot. Bonds2

About 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile

4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile (PubChem CID 18629461) has the molecular formula C17H15FN4 and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile
PubChem CID18629461
Molecular FormulaC17H15FN4
Molecular Weight294.33 g/mol
Exact Mass294.13
IUPAC Name4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile
SMILESCC(N)(c1ccc(C#N)c(F)c1)c1cncn1C#CC1CC1
InChIInChI=1S/C17H15FN4/c1-17(20,14-5-4-13(9-19)15(18)8-14)16-10-21-11-22(16)7-6-12-2-3-12/h4-5,8,10-12H,2-3,20H2,1H3
InChIKeyOCZAIPWOHPCXKG-UHFFFAOYSA-N
XLogP2.34
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile (CID 18629461) is 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile is CC(N)(c1ccc(C#N)c(F)c1)c1cncn1C#CC1CC1.
What is the InChIKey of 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile?
The InChIKey is OCZAIPWOHPCXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4/c1-17(20,14-5-4-13(9-19)15(18)8-14)16-10-21-11-22(16)7-6-12-2-3-12/h4-5,8,10-12H,2-3,20H2,1H3.
What are the key properties of 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile?
4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile has a molecular weight of 294.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-1-[3-(2-cyclopropylethynyl)imidazol-4-yl]ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 18629461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).