3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide

C22H37FN4O2 — CID 171492873

About 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide

3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide (PubChem CID 171492873) has the molecular formula C22H37FN4O2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide
• PubChem CID: 171492873
• Molecular Formula: C22H37FN4O2
• Molecular Weight: 408.56 g/mol
• Exact Mass: 408.29
• IUPAC Name: 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide
• SMILES: CCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(C)(C)F
• InChI: InChI=1S/C22H37FN4O2/c1-6-8-9-14-27(13-7-2)18(28)12-15-26(5)17-11-10-16-19(22(3,4)23)21(29)25-24-20(16)17/h17H,6-15H2,1-5H3,(H,25,29)
• InChIKey: DNYWQEUFDPMBOR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide?

The IUPAC name of 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide (CID 171492873) is 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide.

What is the SMILES notation for 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide?

The canonical SMILES for 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide is CCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(C)(C)F.

What is the InChIKey of 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide?

The InChIKey is DNYWQEUFDPMBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O2/c1-6-8-9-14-27(13-7-2)18(28)12-15-26(5)17-11-10-16-19(22(3,4)23)21(29)25-24-20(16)17/h17H,6-15H2,1-5H3,(H,25,29).

What are the key properties of 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide?

3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide has a molecular weight of 408.56 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171492873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).