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

C30H36F8N6O — CID 171493096

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

7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493096) has the molecular formula C30H36F8N6O and a molecular weight of 648.64 g/mol. Its IUPAC name is 7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493096
• Molecular Formula: C30H36F8N6O
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.28
• IUPAC Name: 7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-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)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2(F)F)CC1)C(F)(F)F
• InChI: InChI=1S/C30H36F8N6O/c1-3-6-23(39-15-19(4-2)29(33,34)35)42-11-13-43(14-12-42)26(18-7-5-8-18)21-16-44(17-28(21,31)32)22-10-9-20-24(30(36,37)38)27(45)41-40-25(20)22/h4,6,15,21-22H,3,5,7-14,16-17H2,1-2H3,(H,41,45)/b19-4+,23-6-,39-15-
• InChIKey: VMNOFAHADGJVEV-GJDURHSASA-N
• XLogP: 6.23
• TPSA: 67.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	6.23
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-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493096) is 7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

The canonical SMILES for 7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-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)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2(F)F)CC1)C(F)(F)F.

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

The InChIKey is VMNOFAHADGJVEV-GJDURHSASA-N. The full InChI is InChI=1S/C30H36F8N6O/c1-3-6-23(39-15-19(4-2)29(33,34)35)42-11-13-43(14-12-42)26(18-7-5-8-18)21-16-44(17-28(21,31)32)22-10-9-20-24(30(36,37)38)27(45)41-40-25(20)22/h4,6,15,21-22H,3,5,7-14,16-17H2,1-2H3,(H,41,45)/b19-4+,23-6-,39-15-.

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

7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 648.64 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[cyclobutylidene-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methyl]-3,3-difluoropyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).