2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile

C28H18N6O — CID 44564606

IUPAC2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile
SMILESCn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(C#N)c3)c2o1
InChIInChI=1S/C28H18N6O/c1-34-17-33-16-25(34)28(32,23-7-5-18(13-29)6-8-23)26-12-22-10-20(15-31)11-24(27(22)35-26)21-4-2-3-19(9-21)14-30/h2-12,16-17H,32H2,1H3/t28-/m0/s1
InChIKeyOKGNJWICJWXHCX-NDEPHWFRSA-N
MW454.49 g/mol
LogP4.70
Rot. Bonds4

About 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile

2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile (PubChem CID 44564606) has the molecular formula C28H18N6O and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile
PubChem CID44564606
Molecular FormulaC28H18N6O
Molecular Weight454.49 g/mol
Exact Mass454.15
IUPAC Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile
SMILESCn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(C#N)c3)c2o1
InChIInChI=1S/C28H18N6O/c1-34-17-33-16-25(34)28(32,23-7-5-18(13-29)6-8-23)26-12-22-10-20(15-31)11-24(27(22)35-26)21-4-2-3-19(9-21)14-30/h2-12,16-17H,32H2,1H3/t28-/m0/s1
InChIKeyOKGNJWICJWXHCX-NDEPHWFRSA-N
XLogP4.70
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile (CID 44564606) is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile is Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(C#N)c3)c2o1.
What is the InChIKey of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile?
The InChIKey is OKGNJWICJWXHCX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H18N6O/c1-34-17-33-16-25(34)28(32,23-7-5-18(13-29)6-8-23)26-12-22-10-20(15-31)11-24(27(22)35-26)21-4-2-3-19(9-21)14-30/h2-12,16-17H,32H2,1H3/t28-/m0/s1.
What are the key properties of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile?
2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile has a molecular weight of 454.49 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-cyanophenyl)-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 44564606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).