7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C23H37F3N4O — CID 171492960

About 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492960) has the molecular formula C23H37F3N4O and a molecular weight of 442.57 g/mol. Its IUPAC name is 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171492960
• Molecular Formula: C23H37F3N4O
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.29
• IUPAC Name: 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CCC)CCCC(C)CC
• InChI: InChI=1S/C23H37F3N4O/c1-6-13-30(14-8-9-16(3)7-2)17(4)12-15-29(5)19-11-10-18-20(23(24,25)26)22(31)28-27-21(18)19/h16,19H,4,6-15H2,1-3,5H3,(H,28,31)
• InChIKey: FRCOMHAHYVYEFG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492960) is 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

The canonical SMILES for 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CCC)CCCC(C)CC.

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

The InChIKey is FRCOMHAHYVYEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N4O/c1-6-13-30(14-8-9-16(3)7-2)17(4)12-15-29(5)19-11-10-18-20(23(24,25)26)22(31)28-27-21(18)19/h16,19H,4,6-15H2,1-3,5H3,(H,28,31).

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

7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 442.57 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).