1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

C25H24FN3O — CID 72793660

IUPAC1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccncc1
InChIInChI=1S/C25H24FN3O/c1-29(17-19-9-12-28-13-10-19)14-2-11-25(22-4-6-23(26)7-5-22)24-8-3-20(16-27)15-21(24)18-30-25/h3-10,12-13,15H,2,11,14,17-18H2,1H3
InChIKeyUPMYICYJHPNVKK-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.78
Rot. Bonds7

About 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793660) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID72793660
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccncc1
InChIInChI=1S/C25H24FN3O/c1-29(17-19-9-12-28-13-10-19)14-2-11-25(22-4-6-23(26)7-5-22)24-8-3-20(16-27)15-21(24)18-30-25/h3-10,12-13,15H,2,11,14,17-18H2,1H3
InChIKeyUPMYICYJHPNVKK-UHFFFAOYSA-N
XLogP4.78
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (CID 72793660) is 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccncc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is UPMYICYJHPNVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-29(17-19-9-12-28-13-10-19)14-2-11-25(22-4-6-23(26)7-5-22)24-8-3-20(16-27)15-21(24)18-30-25/h3-10,12-13,15H,2,11,14,17-18H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 401.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[3-[methyl(pyridin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).