4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane

C22H24F4N4O2 — CID 143263702

About 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane

4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane (PubChem CID 143263702) has the molecular formula C22H24F4N4O2 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane
• PubChem CID: 143263702
• Molecular Formula: C22H24F4N4O2
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.18
• IUPAC Name: 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane
• SMILES: C=CC/C=C\C(F)=C(/CF)CNC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F.CC
• InChI: InChI=1S/C20H18F4N4O2.C2H6/c1-2-3-4-6-13(22)12(9-21)10-25-20(30)18-16(11-26-28-18)27-19(29)17-14(23)7-5-8-15(17)24;1-2/h2,4-8,11H,1,3,9-10H2,(H,25,30)(H,26,28)(H,27,29);1-2H3/b6-4-,13-12-
• InChIKey: HRGSONMRJGZPFI-DKULQSDUSA-N
• XLogP: 5.02
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane?

The IUPAC name of 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane (CID 143263702) is 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane.

What is the SMILES notation for 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane?

The canonical SMILES for 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane is C=CC/C=C\C(F)=C(/CF)CNC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F.CC.

What is the InChIKey of 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane?

The InChIKey is HRGSONMRJGZPFI-DKULQSDUSA-N. The full InChI is InChI=1S/C20H18F4N4O2.C2H6/c1-2-3-4-6-13(22)12(9-21)10-25-20(30)18-16(11-26-28-18)27-19(29)17-14(23)7-5-8-15(17)24;1-2/h2,4-8,11H,1,3,9-10H2,(H,25,30)(H,26,28)(H,27,29);1-2H3/b6-4-,13-12-;.

What are the key properties of 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane?

4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane has a molecular weight of 452.45 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-difluorobenzoyl)amino]-N-[(2E,4Z)-3-fluoro-2-(fluoromethyl)octa-2,4,7-trienyl]-1H-pyrazole-5-carboxamide;ethane is sourced from PubChem (CID 143263702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).