(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C21H17FN4O2 — CID 71908555

IUPAC(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cccc(F)c2o1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H17FN4O2/c22-15-9-4-8-14-12-17(28-18(14)15)21(27)26-11-5-10-16(26)20-23-19(24-25-20)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,23,24,25)
InChIKeyHWNNYDNLPYLAKA-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.33
Rot. Bonds3

About (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 71908555) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID71908555
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cccc(F)c2o1)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H17FN4O2/c22-15-9-4-8-14-12-17(28-18(14)15)21(27)26-11-5-10-16(26)20-23-19(24-25-20)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,23,24,25)
InChIKeyHWNNYDNLPYLAKA-UHFFFAOYSA-N
XLogP4.33
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 71908555) is (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1cc2cccc(F)c2o1)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HWNNYDNLPYLAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c22-15-9-4-8-14-12-17(28-18(14)15)21(27)26-11-5-10-16(26)20-23-19(24-25-20)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,23,24,25).
What are the key properties of (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 376.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-benzofuran-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71908555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).