[(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium

C25H31F3N5O2+ — CID 145127794

About [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium

[(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium (PubChem CID 145127794) has the molecular formula C25H31F3N5O2+ and a molecular weight of 490.55 g/mol. Its IUPAC name is [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium
• PubChem CID: 145127794
• Molecular Formula: C25H31F3N5O2+
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.24
• IUPAC Name: [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium
• SMILES: CC(=[NH2+])/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/p+1/b18-15-,29-14?
• InChIKey: DVJNRRSXBOGYQE-MFZYFEEPSA-O
• XLogP: 2.65
• TPSA: 111.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
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 [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium?

The IUPAC name of [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium (CID 145127794) is [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium.

What is the SMILES notation for [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium?

The canonical SMILES for [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium is CC(=[NH2+])/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 [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium?

The InChIKey is DVJNRRSXBOGYQE-MFZYFEEPSA-O. 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/p+1/b18-15-,29-14?.

What are the key properties of [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium?

[(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium has a molecular weight of 490.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium is sourced from PubChem (CID 145127794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).