N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide

C32H28F2N4O2 — CID 90465403

About N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide

N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (PubChem CID 90465403) has the molecular formula C32H28F2N4O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• PubChem CID: 90465403
• Molecular Formula: C32H28F2N4O2
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• SMILES: CC(c1ccccc1F)n1cc(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C32H28F2N4O2/c1-21(26-8-2-4-10-29(26)34)38-20-28(31(37-38)22-12-14-24(33)15-13-22)23-16-18-35-25(19-23)7-6-17-36-32(40)27-9-3-5-11-30(27)39/h2-5,8-16,18-21,39H,6-7,17H2,1H3,(H,36,40)
• InChIKey: FIAZWLXBQARZEP-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (CID 90465403) is N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The canonical SMILES for N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is CC(c1ccccc1F)n1cc(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c(-c2ccc(F)cc2)n1.

What is the InChIKey of N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The InChIKey is FIAZWLXBQARZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O2/c1-21(26-8-2-4-10-29(26)34)38-20-28(31(37-38)22-12-14-24(33)15-13-22)23-16-18-35-25(19-23)7-6-17-36-32(40)27-9-3-5-11-30(27)39/h2-5,8-16,18-21,39H,6-7,17H2,1H3,(H,36,40).

What are the key properties of N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide has a molecular weight of 538.60 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(4-fluorophenyl)-1-[1-(2-fluorophenyl)ethyl]pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 90465403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).