7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C25H41F3N4O — CID 171493194

About 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493194) has the molecular formula C25H41F3N4O and a molecular weight of 470.62 g/mol. Its IUPAC name is 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493194
• Molecular Formula: C25H41F3N4O
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.32
• IUPAC Name: 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(C(C)CN(CCCCC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CCC)CCCC
• InChI: InChI=1S/C25H41F3N4O/c1-6-9-11-16-32(17-18(4)19(5)31(14-8-3)15-10-7-2)21-13-12-20-22(25(26,27)28)24(33)30-29-23(20)21/h18,21H,5-17H2,1-4H3,(H,30,33)
• InChIKey: NVQXOJJIVMSPAK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.93
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 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493194) is 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(C(C)CN(CCCCC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CCC)CCCC.

What is the InChIKey of 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is NVQXOJJIVMSPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3N4O/c1-6-9-11-16-32(17-18(4)19(5)31(14-8-3)15-10-7-2)21-13-12-20-22(25(26,27)28)24(33)30-29-23(20)21/h18,21H,5-17H2,1-4H3,(H,30,33).

What are the key properties of 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 470.62 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-[butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).