N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide

C35H30N6O3 — CID 159202428

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide (PubChem CID 159202428) has the molecular formula C35H30N6O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 159202428
• Molecular Formula: C35H30N6O3
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(Cn2cc(C(=O)Cc3ccc4oc(C(=O)NC5CCN(Cc6ccc(C#N)cc6)CC5)cc4c3)cn2)cc1
• InChI: InChI=1S/C35H30N6O3/c1-37-30-9-6-26(7-10-30)22-41-23-29(20-38-41)32(42)17-27-8-11-33-28(16-27)18-34(44-33)35(43)39-31-12-14-40(15-13-31)21-25-4-2-24(19-36)3-5-25/h2-11,16,18,20,23,31H,12-15,17,21-22H2,(H,39,43)
• InChIKey: KPLPAQFSQHOFNA-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide (CID 159202428) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide is [C-]#[N+]c1ccc(Cn2cc(C(=O)Cc3ccc4oc(C(=O)NC5CCN(Cc6ccc(C#N)cc6)CC5)cc4c3)cn2)cc1.

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

The InChIKey is KPLPAQFSQHOFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O3/c1-37-30-9-6-26(7-10-30)22-41-23-29(20-38-41)32(42)17-27-8-11-33-28(16-27)18-34(44-33)35(43)39-31-12-14-40(15-13-31)21-25-4-2-24(19-36)3-5-25/h2-11,16,18,20,23,31H,12-15,17,21-22H2,(H,39,43).

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

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(4-isocyanophenyl)methyl]pyrazol-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 159202428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).