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

C30H38F6N6O — CID 171493473

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

7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493473) has the molecular formula C30H38F6N6O and a molecular weight of 612.66 g/mol. Its IUPAC name is 7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493473
• Molecular Formula: C30H38F6N6O
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.30
• IUPAC Name: 7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C/C=C(\C=N/C(=C/CC)N1CCN(C(=C2CCC2)C2CCN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1)C(F)(F)F
• InChI: InChI=1S/C30H38F6N6O/c1-3-6-24(37-17-21(4-2)29(31,32)33)40-13-15-41(16-14-40)27(19-7-5-8-19)20-11-12-42(18-20)23-10-9-22-25(30(34,35)36)28(43)39-38-26(22)23/h4,6,17,20,23H,3,5,7-16,18H2,1-2H3,(H,39,43)/b21-4+,24-6-,37-17-
• InChIKey: RNXQAALYFJTHDN-ARYUWTMKSA-N
• XLogP: 5.98
• TPSA: 67.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	5.98
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-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493473) is 7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

The canonical SMILES for 7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=C2CCC2)C2CCN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)C2)CC1)C(F)(F)F.

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

The InChIKey is RNXQAALYFJTHDN-ARYUWTMKSA-N. The full InChI is InChI=1S/C30H38F6N6O/c1-3-6-24(37-17-21(4-2)29(31,32)33)40-13-15-41(16-14-40)27(19-7-5-8-19)20-11-12-42(18-20)23-10-9-22-25(30(34,35)36)28(43)39-38-26(22)23/h4,6,17,20,23H,3,5,7-16,18H2,1-2H3,(H,39,43)/b21-4+,24-6-,37-17-.

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

7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 612.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).