4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

C31H22FN5O — CID 10413604

IUPAC4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2cc(-c3cccnc3)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C31H22FN5O/c1-37-19-36-18-28(37)31(34,25-9-7-20(16-33)8-10-25)29-15-24-12-23(22-5-3-11-35-17-22)14-27(30(24)38-29)21-4-2-6-26(32)13-21/h2-15,17-19H,34H2,1H3
InChIKeyKUZBIXIEHBBDLF-UHFFFAOYSA-N
MW499.55 g/mol
LogP6.16
Rot. Bonds5

About 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 10413604) has the molecular formula C31H22FN5O and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID10413604
Molecular FormulaC31H22FN5O
Molecular Weight499.55 g/mol
Exact Mass499.18
IUPAC Name4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2cc(-c3cccnc3)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C31H22FN5O/c1-37-19-36-18-28(37)31(34,25-9-7-20(16-33)8-10-25)29-15-24-12-23(22-5-3-11-35-17-22)14-27(30(24)38-29)21-4-2-6-26(32)13-21/h2-15,17-19H,34H2,1H3
InChIKeyKUZBIXIEHBBDLF-UHFFFAOYSA-N
XLogP6.16
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 10413604) is 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2cc(-c3cccnc3)cc(-c3cccc(F)c3)c2o1.
What is the InChIKey of 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is KUZBIXIEHBBDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O/c1-37-19-36-18-28(37)31(34,25-9-7-20(16-33)8-10-25)29-15-24-12-23(22-5-3-11-35-17-22)14-27(30(24)38-29)21-4-2-6-26(32)13-21/h2-15,17-19H,34H2,1H3.
What are the key properties of 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 499.55 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 10413604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).