6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one

C25H30F3N5O2 — CID 145127795

About 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one

6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 145127795) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one
• PubChem CID: 145127795
• Molecular Formula: C25H30F3N5O2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.24
• IUPAC Name: 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one
• SMILES: [H]/N=C(C)/C(Cn1cc2c(CC(C)C)nn(C)c(=O)c2c1-c1cccc(C(O)C(F)(F)F)c1)=C(/C)N
• InChI: InChI=1S/C25H30F3N5O2/c1-13(2)9-20-19-12-33(11-18(14(3)29)15(4)30)22(21(19)24(35)32(5)31-20)16-7-6-8-17(10-16)23(34)25(26,27)28/h6-8,10,12-13,23,29,34H,9,11,30H2,1-5H3/b18-15-,29-14+
• InChIKey: DVJNRRSXBOGYQE-SEJBHVCKSA-N
• XLogP: 4.47
• TPSA: 109.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

The IUPAC name of 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one (CID 145127795) is 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one is [H]/N=C(C)/C(Cn1cc2c(CC(C)C)nn(C)c(=O)c2c1-c1cccc(C(O)C(F)(F)F)c1)=C(/C)N.

What is the InChIKey of 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

The InChIKey is DVJNRRSXBOGYQE-SEJBHVCKSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-13(2)9-20-19-12-33(11-18(14(3)29)15(4)30)22(21(19)24(35)32(5)31-20)16-7-6-8-17(10-16)23(34)25(26,27)28/h6-8,10,12-13,23,29,34H,9,11,30H2,1-5H3/b18-15-,29-14+.

What are the key properties of 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one?

6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 489.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 145127795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).