4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid

C32H31BN4O3 — CID 159921404

IUPAC4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid
SMILESC[C@@H]1CCCN1CCc1oc2ccc(-c3ccc(C#N)cc3)cc2c1-c1cccnc1.OB(O)c1cccnc1
InChIInChI=1S/C27H25N3O.C5H6BNO2/c1-19-4-3-14-30(19)15-12-26-27(23-5-2-13-29-18-23)24-16-22(10-11-25(24)31-26)21-8-6-20(17-28)7-9-21;8-6(9)5-2-1-3-7-4-5/h2,5-11,13,16,18-19H,3-4,12,14-15H2,1H3;1-4,8-9H/t19-;/m1./s1
InChIKeyNYLDQWOLXSESOK-FSRHSHDFSA-N
MW530.44 g/mol
LogP4.82
Rot. Bonds6

About 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid

4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid (PubChem CID 159921404) has the molecular formula C32H31BN4O3 and a molecular weight of 530.44 g/mol. Its IUPAC name is 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid
PubChem CID159921404
Molecular FormulaC32H31BN4O3
Molecular Weight530.44 g/mol
Exact Mass530.25
IUPAC Name4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid
SMILESC[C@@H]1CCCN1CCc1oc2ccc(-c3ccc(C#N)cc3)cc2c1-c1cccnc1.OB(O)c1cccnc1
InChIInChI=1S/C27H25N3O.C5H6BNO2/c1-19-4-3-14-30(19)15-12-26-27(23-5-2-13-29-18-23)24-16-22(10-11-25(24)31-26)21-8-6-20(17-28)7-9-21;8-6(9)5-2-1-3-7-4-5/h2,5-11,13,16,18-19H,3-4,12,14-15H2,1H3;1-4,8-9H/t19-;/m1./s1
InChIKeyNYLDQWOLXSESOK-FSRHSHDFSA-N
XLogP4.82
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid?
The IUPAC name of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid (CID 159921404) is 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid.
What is the SMILES notation for 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid?
The canonical SMILES for 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid is C[C@@H]1CCCN1CCc1oc2ccc(-c3ccc(C#N)cc3)cc2c1-c1cccnc1.OB(O)c1cccnc1.
What is the InChIKey of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid?
The InChIKey is NYLDQWOLXSESOK-FSRHSHDFSA-N. The full InChI is InChI=1S/C27H25N3O.C5H6BNO2/c1-19-4-3-14-30(19)15-12-26-27(23-5-2-13-29-18-23)24-16-22(10-11-25(24)31-26)21-8-6-20(17-28)7-9-21;8-6(9)5-2-1-3-7-4-5/h2,5-11,13,16,18-19H,3-4,12,14-15H2,1H3;1-4,8-9H/t19-;/m1./s1.
What are the key properties of 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid?
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid has a molecular weight of 530.44 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3-pyridin-3-yl-1-benzofuran-5-yl]benzonitrile;pyridin-3-ylboronic acid is sourced from PubChem (CID 159921404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).