4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C26H29F3N6O — CID 139379689

IUPAC4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCNc1ccc(-c2cc(-c3cccc4c3cnn4CCCCCCN)c(=O)n(CC(F)(F)F)n2)cc1
InChIInChI=1S/C26H29F3N6O/c1-31-19-11-9-18(10-12-19)23-15-21(25(36)35(33-23)17-26(27,28)29)20-7-6-8-24-22(20)16-32-34(24)14-5-3-2-4-13-30/h6-12,15-16,31H,2-5,13-14,17,30H2,1H3
InChIKeyQRDQVZBAGNYDOH-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.05
Rot. Bonds10

About 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 139379689) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID139379689
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCNc1ccc(-c2cc(-c3cccc4c3cnn4CCCCCCN)c(=O)n(CC(F)(F)F)n2)cc1
InChIInChI=1S/C26H29F3N6O/c1-31-19-11-9-18(10-12-19)23-15-21(25(36)35(33-23)17-26(27,28)29)20-7-6-8-24-22(20)16-32-34(24)14-5-3-2-4-13-30/h6-12,15-16,31H,2-5,13-14,17,30H2,1H3
InChIKeyQRDQVZBAGNYDOH-UHFFFAOYSA-N
XLogP5.05
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 139379689) is 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CNc1ccc(-c2cc(-c3cccc4c3cnn4CCCCCCN)c(=O)n(CC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is QRDQVZBAGNYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-31-19-11-9-18(10-12-19)23-15-21(25(36)35(33-23)17-26(27,28)29)20-7-6-8-24-22(20)16-32-34(24)14-5-3-2-4-13-30/h6-12,15-16,31H,2-5,13-14,17,30H2,1H3.
What are the key properties of 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 498.55 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-aminohexyl)indazol-4-yl]-6-[4-(methylamino)phenyl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 139379689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).