5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide

C20H20ClFN4O4 — CID 155265207

About 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide

5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide (PubChem CID 155265207) has the molecular formula C20H20ClFN4O4 and a molecular weight of 434.86 g/mol. Its IUPAC name is 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide
• PubChem CID: 155265207
• Molecular Formula: C20H20ClFN4O4
• Molecular Weight: 434.86 g/mol
• Exact Mass: 434.12
• IUPAC Name: 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide
• SMILES: C=C(CCNC(=O)c1cncc(NC(C)=O)c1)NC(=O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C20H20ClFN4O4/c1-12(25-19(28)11-30-16-3-4-17(21)18(22)8-16)5-6-24-20(29)14-7-15(10-23-9-14)26-13(2)27/h3-4,7-10H,1,5-6,11H2,2H3,(H,24,29)(H,25,28)(H,26,27)
• InChIKey: QKMXXTWXJSXGNR-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.86
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide?

The IUPAC name of 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide (CID 155265207) is 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide?

The canonical SMILES for 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide is C=C(CCNC(=O)c1cncc(NC(C)=O)c1)NC(=O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide?

The InChIKey is QKMXXTWXJSXGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O4/c1-12(25-19(28)11-30-16-3-4-17(21)18(22)8-16)5-6-24-20(29)14-7-15(10-23-9-14)26-13(2)27/h3-4,7-10H,1,5-6,11H2,2H3,(H,24,29)(H,25,28)(H,26,27).

What are the key properties of 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide?

5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide has a molecular weight of 434.86 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide is sourced from PubChem (CID 155265207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).