2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide

C39H38N8O3 — CID 123947299

About 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide

2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide (PubChem CID 123947299) has the molecular formula C39H38N8O3 and a molecular weight of 666.79 g/mol. Its IUPAC name is 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide
• PubChem CID: 123947299
• Molecular Formula: C39H38N8O3
• Molecular Weight: 666.79 g/mol
• Exact Mass: 666.31
• IUPAC Name: 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide
• SMILES: [C-]#[N+]c1ccc(-n2ccc(CN3CCC(NC(=O)c4ccc5oc(C(=O)NC6CCN(Cc7ccc(C#N)cc7)CC6)cc5c4)CC3)n2)cc1
• InChI: InChI=1S/C39H38N8O3/c1-41-31-7-9-35(10-8-31)47-21-16-34(44-47)26-46-19-14-32(15-20-46)42-38(48)29-6-11-36-30(22-29)23-37(50-36)39(49)43-33-12-17-45(18-13-33)25-28-4-2-27(24-40)3-5-28/h2-11,16,21-23,32-33H,12-15,17-20,25-26H2,(H,42,48)(H,43,49)
• InChIKey: DPFZRKNMGXOBEA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide?

The IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide (CID 123947299) is 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide?

The canonical SMILES for 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide is [C-]#[N+]c1ccc(-n2ccc(CN3CCC(NC(=O)c4ccc5oc(C(=O)NC6CCN(Cc7ccc(C#N)cc7)CC6)cc5c4)CC3)n2)cc1.

What is the InChIKey of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide?

The InChIKey is DPFZRKNMGXOBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N8O3/c1-41-31-7-9-35(10-8-31)47-21-16-34(44-47)26-46-19-14-32(15-20-46)42-38(48)29-6-11-36-30(22-29)23-37(50-36)39(49)43-33-12-17-45(18-13-33)25-28-4-2-27(24-40)3-5-28/h2-11,16,21-23,32-33H,12-15,17-20,25-26H2,(H,42,48)(H,43,49).

What are the key properties of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide?

2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide has a molecular weight of 666.79 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[[1-(4-isocyanophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]-1-benzofuran-2,5-dicarboxamide is sourced from PubChem (CID 123947299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).