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

C20H31F3N4O2 — CID 171492787

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

3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (PubChem CID 171492787) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• PubChem CID: 171492787
• Molecular Formula: C20H31F3N4O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.24
• IUPAC Name: 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• SMILES: CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1C
• InChI: InChI=1S/C20H31F3N4O2/c1-4-6-7-11-27(10-5-2)15(28)8-9-24-17-13(3)12-14-16(20(21,22)23)19(29)26-25-18(14)17/h13,17,24H,4-12H2,1-3H3,(H,26,29)
• InChIKey: HYPPPGROPOZMIC-UHFFFAOYSA-N
• XLogP: 3.43
• 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	3.43
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 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

The IUPAC name of 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (CID 171492787) is 3-[[6-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-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

The canonical SMILES for 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1C.

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

The InChIKey is HYPPPGROPOZMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-4-6-7-11-27(10-5-2)15(28)8-9-24-17-13(3)12-14-16(20(21,22)23)19(29)26-25-18(14)17/h13,17,24H,4-12H2,1-3H3,(H,26,29).

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

3-[[6-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 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-methyl-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).