4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

C28H28N4O2 — CID 45184078

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (PubChem CID 45184078) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
• PubChem CID: 45184078
• Molecular Formula: C28H28N4O2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.22
• IUPAC Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
• SMILES: Cc1cc(C)n(Cc2ccc(C(=O)NCC3Cc4cc(-c5ncccc5C)ccc4O3)cc2)n1
• InChI: InChI=1S/C28H28N4O2/c1-18-5-4-12-29-27(18)23-10-11-26-24(14-23)15-25(34-26)16-30-28(33)22-8-6-21(7-9-22)17-32-20(3)13-19(2)31-32/h4-14,25H,15-17H2,1-3H3,(H,30,33)
• InChIKey: UJUMSDOMLFXZSF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?

The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (CID 45184078) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.

What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?

The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NCC3Cc4cc(-c5ncccc5C)ccc4O3)cc2)n1.

What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?

The InChIKey is UJUMSDOMLFXZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-18-5-4-12-29-27(18)23-10-11-26-24(14-23)15-25(34-26)16-30-28(33)22-8-6-21(7-9-22)17-32-20(3)13-19(2)31-32/h4-14,25H,15-17H2,1-3H3,(H,30,33).

What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is sourced from PubChem (CID 45184078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).