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

C20H31F3N4O2 — CID 171493355

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

3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (PubChem CID 171493355) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• PubChem CID: 171493355
• Molecular Formula: C20H31F3N4O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.24
• IUPAC Name: 3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• SMILES: CCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C20H31F3N4O2/c1-4-6-7-12-27(11-5-2)16(28)10-13-26(3)15-9-8-14-17(20(21,22)23)19(29)25-24-18(14)15/h15H,4-13H2,1-3H3,(H,25,29)
• InChIKey: SRRVWTDXJDXCRQ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• 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	3.53
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-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

The IUPAC name of 3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (CID 171493355) is 3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

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

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

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

The InChIKey is SRRVWTDXJDXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-4-6-7-12-27(11-5-2)16(28)10-13-26(3)15-9-8-14-17(20(21,22)23)19(29)25-24-18(14)15/h15H,4-13H2,1-3H3,(H,25,29).

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

3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide has a molecular weight of 416.49 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171493355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).