methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium

C22H25F3N5+ — CID 174267667

IUPACmethyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium
SMILESCN1CCCC(/C=[N+](\C)c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccn(C)c23)C1
InChIInChI=1S/C22H25F3N5/c1-28-11-4-5-15(13-28)14-30(3)21-20-18(10-12-29(20)2)19(26-27-21)16-6-8-17(9-7-16)22(23,24)25/h6-10,12,14-15H,4-5,11,13H2,1-3H3/q+1/b30-14+
InChIKeyGHRUXSHPTDFYSP-AMVVHIIESA-N
MW416.47 g/mol
LogP4.34
Rot. Bonds3

About methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium

methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium (PubChem CID 174267667) has the molecular formula C22H25F3N5+ and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium.

Molecular Properties

Compound Namemethyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium
PubChem CID174267667
Molecular FormulaC22H25F3N5+
Molecular Weight416.47 g/mol
Exact Mass416.21
IUPAC Namemethyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium
SMILESCN1CCCC(/C=[N+](\C)c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccn(C)c23)C1
InChIInChI=1S/C22H25F3N5/c1-28-11-4-5-15(13-28)14-30(3)21-20-18(10-12-29(20)2)19(26-27-21)16-6-8-17(9-7-16)22(23,24)25/h6-10,12,14-15H,4-5,11,13H2,1-3H3/q+1/b30-14+
InChIKeyGHRUXSHPTDFYSP-AMVVHIIESA-N
XLogP4.34
TPSA36.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium 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 methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium?
The IUPAC name of methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium (CID 174267667) is methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium.
What is the SMILES notation for methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium?
The canonical SMILES for methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium is CN1CCCC(/C=[N+](\C)c2nnc(-c3ccc(C(F)(F)F)cc3)c3ccn(C)c23)C1.
What is the InChIKey of methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium?
The InChIKey is GHRUXSHPTDFYSP-AMVVHIIESA-N. The full InChI is InChI=1S/C22H25F3N5/c1-28-11-4-5-15(13-28)14-30(3)21-20-18(10-12-29(20)2)19(26-27-21)16-6-8-17(9-7-16)22(23,24)25/h6-10,12,14-15H,4-5,11,13H2,1-3H3/q+1/b30-14+.
What are the key properties of methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium?
methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium has a molecular weight of 416.47 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1-methylpiperidin-3-yl)methylidene]-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyridazin-7-yl]azanium is sourced from PubChem (CID 174267667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).