2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide

C21H24FIN4O2 — CID 143584503

About 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide

2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide (PubChem CID 143584503) has the molecular formula C21H24FIN4O2 and a molecular weight of 510.35 g/mol. Its IUPAC name is 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide
• PubChem CID: 143584503
• Molecular Formula: C21H24FIN4O2
• Molecular Weight: 510.35 g/mol
• Exact Mass: 510.09
• IUPAC Name: 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide
• SMILES: COc1ccc(NC(=O)CNCCC2C=CC(F)=CC2)cc1-c1c(I)cnn1C
• InChI: InChI=1S/C21H24FIN4O2/c1-27-21(18(23)12-25-27)17-11-16(7-8-19(17)29-2)26-20(28)13-24-10-9-14-3-5-15(22)6-4-14/h3,5-8,11-12,14,24H,4,9-10,13H2,1-2H3,(H,26,28)
• InChIKey: VSNIQQMOJNIRAS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide?

The IUPAC name of 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide (CID 143584503) is 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide.

What is the SMILES notation for 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide?

The canonical SMILES for 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide is COc1ccc(NC(=O)CNCCC2C=CC(F)=CC2)cc1-c1c(I)cnn1C.

What is the InChIKey of 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide?

The InChIKey is VSNIQQMOJNIRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FIN4O2/c1-27-21(18(23)12-25-27)17-11-16(7-8-19(17)29-2)26-20(28)13-24-10-9-14-3-5-15(22)6-4-14/h3,5-8,11-12,14,24H,4,9-10,13H2,1-2H3,(H,26,28).

What are the key properties of 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide?

2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide has a molecular weight of 510.35 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethylamino]-N-[3-(4-iodo-1-methylpyrazol-5-yl)-4-methoxyphenyl]acetamide is sourced from PubChem (CID 143584503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).