N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide

C26H30ClFN4O3 — CID 3997391

About N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide (PubChem CID 3997391) has the molecular formula C26H30ClFN4O3 and a molecular weight of 501.00 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
• PubChem CID: 3997391
• Molecular Formula: C26H30ClFN4O3
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H30ClFN4O3/c1-26(2,3)22-16-23(32(30-22)21-9-6-5-8-20(21)27)29-24(33)17-31(14-7-15-35-4)25(34)18-10-12-19(28)13-11-18/h5-6,8-13,16H,7,14-15,17H2,1-4H3,(H,29,33)
• InChIKey: ATRYICMJURZGSM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide (CID 3997391) is N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)c1ccc(F)cc1.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide?

The InChIKey is ATRYICMJURZGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O3/c1-26(2,3)22-16-23(32(30-22)21-9-6-5-8-20(21)27)29-24(33)17-31(14-7-15-35-4)25(34)18-10-12-19(28)13-11-18/h5-6,8-13,16H,7,14-15,17H2,1-4H3,(H,29,33).

What are the key properties of N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide?

N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide has a molecular weight of 501.00 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3997391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).