N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide

C₂₃H₂₆ClFN₄O₃ — CID 151006810

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide (PubChem CID 151006810) has the molecular formula C₂₃H₂₆ClFN₄O₃ and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
• PubChem CID: 151006810
• Molecular Formula: C₂₃H₂₆ClFN₄O₃
• Molecular Weight: 460.94 g/mol
• Exact Mass: 460.17
• IUPAC Name: N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
• SMILES: CCc1cnc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)cn1
• InChI: InChI=1S/C23H26ClFN4O3/c1-2-15-12-27-19(13-26-15)21(31)29-23-8-5-22(6-9-23,7-10-23)28-20(30)14-32-16-3-4-17(24)18(25)11-16/h3-4,11-13H,2,5-10,14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: LVGJHNMQKAMMSI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.94
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide (CID 151006810) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide.

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

The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide is CCc1cnc(C(=O)NC23CCC(NC(=O)COc4ccc(Cl)c(F)c4)(CC2)CC3)cn1.

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

The InChIKey is LVGJHNMQKAMMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-2-15-12-27-19(13-26-15)21(31)29-23-8-5-22(6-9-23,7-10-23)28-20(30)14-32-16-3-4-17(24)18(25)11-16/h3-4,11-13H,2,5-10,14H2,1H3,(H,28,30)(H,29,31).

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

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide is sourced from PubChem (CID 151006810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151006810 — identifiers, structure, computed properties (public domain)

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