7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C26H32F6N6O — CID 171492906

About 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492906) has the molecular formula C26H32F6N6O and a molecular weight of 558.57 g/mol. Its IUPAC name is 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171492906
• Molecular Formula: C26H32F6N6O
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.25
• IUPAC Name: 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(/N=C\C(=C/C)C(F)(F)F)N1CCN(C(=C)C2(C)CCN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1
• InChI: InChI=1S/C26H32F6N6O/c1-5-18(25(27,28)29)14-33-17(3)37-12-10-36(11-13-37)16(2)24(4)8-9-38(15-24)20-7-6-19-21(26(30,31)32)23(39)35-34-22(19)20/h5,14,20H,2-3,6-13,15H2,1,4H3,(H,35,39)/b18-5+,33-14-
• InChIKey: CNJQYBPWKVPMRL-IBAWBZQVSA-N
• XLogP: 4.67
• TPSA: 67.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492906) is 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(/N=C\C(=C/C)C(F)(F)F)N1CCN(C(=C)C2(C)CCN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1.

What is the InChIKey of 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is CNJQYBPWKVPMRL-IBAWBZQVSA-N. The full InChI is InChI=1S/C26H32F6N6O/c1-5-18(25(27,28)29)14-33-17(3)37-12-10-36(11-13-37)16(2)24(4)8-9-38(15-24)20-7-6-19-21(26(30,31)32)23(39)35-34-22(19)20/h5,14,20H,2-3,6-13,15H2,1,4H3,(H,35,39)/b18-5+,33-14-.

What are the key properties of 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 558.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-methyl-3-[1-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]ethenyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).