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

C28H26FN5O2 — CID 90465345

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

N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (PubChem CID 90465345) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• PubChem CID: 90465345
• Molecular Formula: C28H26FN5O2
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.21
• IUPAC Name: N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• SMILES: CC(CC#N)n1cc(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C28H26FN5O2/c1-19(12-14-30)34-18-25(27(33-34)20-8-10-22(29)11-9-20)21-13-16-31-23(17-21)5-4-15-32-28(36)24-6-2-3-7-26(24)35/h2-3,6-11,13,16-19,35H,4-5,12,15H2,1H3,(H,32,36)
• InChIKey: LHENREKZIMACIJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (CID 90465345) is N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

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

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

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

The InChIKey is LHENREKZIMACIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-19(12-14-30)34-18-25(27(33-34)20-8-10-22(29)11-9-20)21-13-16-31-23(17-21)5-4-15-32-28(36)24-6-2-3-7-26(24)35/h2-3,6-11,13,16-19,35H,4-5,12,15H2,1H3,(H,32,36).

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

N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide has a molecular weight of 483.55 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 90465345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).