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

C29H28FN5O2 — CID 90465099

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

N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (PubChem CID 90465099) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• PubChem CID: 90465099
• Molecular Formula: C29H28FN5O2
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.22
• IUPAC Name: N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide
• SMILES: CC(C)Cn1cc(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c(-c2ccc(F)c(C#N)c2)n1
• InChI: InChI=1S/C29H28FN5O2/c1-19(2)17-35-18-25(28(34-35)21-9-10-26(30)22(14-21)16-31)20-11-13-32-23(15-20)6-5-12-33-29(37)24-7-3-4-8-27(24)36/h3-4,7-11,13-15,18-19,36H,5-6,12,17H2,1-2H3,(H,33,37)
• InChIKey: FRTOZWVTPCJHOA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.35
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-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide (CID 90465099) is N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide.

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

The canonical SMILES for N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is CC(C)Cn1cc(-c2ccnc(CCCNC(=O)c3ccccc3O)c2)c(-c2ccc(F)c(C#N)c2)n1.

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

The InChIKey is FRTOZWVTPCJHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-19(2)17-35-18-25(28(34-35)21-9-10-26(30)22(14-21)16-31)20-11-13-32-23(15-20)6-5-12-33-29(37)24-7-3-4-8-27(24)36/h3-4,7-11,13-15,18-19,36H,5-6,12,17H2,1-2H3,(H,33,37).

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

N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide has a molecular weight of 497.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 90465099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).