4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C24H28ClFN4O3 — CID 159637387

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 159637387) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 159637387
• Molecular Formula: C24H28ClFN4O3
• Molecular Weight: 474.96 g/mol
• Exact Mass: 474.18
• IUPAC Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: Cc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)cn1
• InChI: InChI=1S/C24H28ClFN4O3/c1-15-10-23(30-21(31)14-33-18-3-4-19(25)20(26)9-18)5-7-24(15,8-6-23)22(32)29-13-17-12-27-16(2)11-28-17/h3-4,9,11-12,15H,5-8,10,13-14H2,1-2H3,(H,29,32)(H,30,31)
• InChIKey: AVTGDALUEKXRJW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.96
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 159637387) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is Cc1cnc(CNC(=O)C23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3C)cn1.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is AVTGDALUEKXRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c1-15-10-23(30-21(31)14-33-18-3-4-19(25)20(26)9-18)5-7-24(15,8-6-23)22(32)29-13-17-12-27-16(2)11-28-17/h3-4,9,11-12,15H,5-8,10,13-14H2,1-2H3,(H,29,32)(H,30,31).

What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 474.96 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 159637387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).