2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide

C20H31F3N4O2 — CID 171493112

About 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide

2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide (PubChem CID 171493112) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide
• PubChem CID: 171493112
• Molecular Formula: C20H31F3N4O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.24
• IUPAC Name: 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide
• SMILES: CCCCCN(CCC)C(=O)CNCC1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C20H31F3N4O2/c1-4-6-7-11-27(10-5-2)15(28)12-24-13-19(3)9-8-14-16(20(21,22)23)18(29)26-25-17(14)19/h24H,4-13H2,1-3H3,(H,26,29)
• InChIKey: JRXGNUGSJYADOY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide?

The IUPAC name of 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide (CID 171493112) is 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide.

What is the SMILES notation for 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide?

The canonical SMILES for 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide is CCCCCN(CCC)C(=O)CNCC1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide?

The InChIKey is JRXGNUGSJYADOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-4-6-7-11-27(10-5-2)15(28)12-24-13-19(3)9-8-14-16(20(21,22)23)18(29)26-25-17(14)19/h24H,4-13H2,1-3H3,(H,26,29).

What are the key properties of 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide?

2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide has a molecular weight of 416.49 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide is sourced from PubChem (CID 171493112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).