4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

C26H22FN3O — CID 164619295

IUPAC4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H22FN3O/c27-21-3-1-2-19(10-21)24-12-26-25(11-23(24)18-6-4-17(13-28)5-7-18)20(16-31-26)14-30-22-8-9-29-15-22/h1-7,10-12,16,22,29-30H,8-9,14-15H2
InChIKeyXVEDRRFDYLVWDC-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.23
Rot. Bonds5

About 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164619295) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164619295
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C26H22FN3O/c27-21-3-1-2-19(10-21)24-12-26-25(11-23(24)18-6-4-17(13-28)5-7-18)20(16-31-26)14-30-22-8-9-29-15-22/h1-7,10-12,16,22,29-30H,8-9,14-15H2
InChIKeyXVEDRRFDYLVWDC-UHFFFAOYSA-N
XLogP5.23
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164619295) is 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2cccc(F)c2)cc1.
What is the InChIKey of 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is XVEDRRFDYLVWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c27-21-3-1-2-19(10-21)24-12-26-25(11-23(24)18-6-4-17(13-28)5-7-18)20(16-31-26)14-30-22-8-9-29-15-22/h1-7,10-12,16,22,29-30H,8-9,14-15H2.
What are the key properties of 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 411.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164619295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).