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

C27H32F8N6O2 — CID 171493709

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

7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493709) has the molecular formula C27H32F8N6O2 and a molecular weight of 624.58 g/mol. Its IUPAC name is 7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493709
• Molecular Formula: C27H32F8N6O2
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.25
• IUPAC Name: 7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C/C=C(\C=N/C(=C(\C)CC)N1CCN(C(=O)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2(F)F)CC1)C(F)(F)F
• InChI: InChI=1S/C27H32F8N6O2/c1-4-15(3)22(36-12-16(5-2)26(30,31)32)39-8-10-40(11-9-39)24(43)18-13-41(14-25(18,28)29)19-7-6-17-20(27(33,34)35)23(42)38-37-21(17)19/h5,12,18-19H,4,6-11,13-14H2,1-3H3,(H,38,42)/b16-5+,22-15-,36-12-
• InChIKey: PHSDVAFQCCNAET-DWPHGPHWSA-N
• XLogP: 4.71
• TPSA: 84.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	4.71
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-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493709) is 7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

The canonical SMILES for 7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C/C=C(\C=N/C(=C(\C)CC)N1CCN(C(=O)C2CN(C3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2(F)F)CC1)C(F)(F)F.

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

The InChIKey is PHSDVAFQCCNAET-DWPHGPHWSA-N. The full InChI is InChI=1S/C27H32F8N6O2/c1-4-15(3)22(36-12-16(5-2)26(30,31)32)39-8-10-40(11-9-39)24(43)18-13-41(14-25(18,28)29)19-7-6-17-20(27(33,34)35)23(42)38-37-21(17)19/h5,12,18-19H,4,6-11,13-14H2,1-3H3,(H,38,42)/b16-5+,22-15-,36-12-.

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

7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 624.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).