N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine

C20H19F3N4OS — CID 90388502

IUPACN-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCCCCCNc1ccc2ncc(-c3cc4cccc(OC(F)(F)F)c4s3)n2n1
InChIInChI=1S/C20H19F3N4OS/c1-2-3-4-10-24-17-8-9-18-25-12-14(27(18)26-17)16-11-13-6-5-7-15(19(13)29-16)28-20(21,22)23/h5-9,11-12H,2-4,10H2,1H3,(H,24,26)
InChIKeyWKSSDSBRUPDQAR-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.11
Rot. Bonds7

About N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine

N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388502) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388502
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC NameN-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCCCCCNc1ccc2ncc(-c3cc4cccc(OC(F)(F)F)c4s3)n2n1
InChIInChI=1S/C20H19F3N4OS/c1-2-3-4-10-24-17-8-9-18-25-12-14(27(18)26-17)16-11-13-6-5-7-15(19(13)29-16)28-20(21,22)23/h5-9,11-12H,2-4,10H2,1H3,(H,24,26)
InChIKeyWKSSDSBRUPDQAR-UHFFFAOYSA-N
XLogP6.11
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine 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 N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (CID 90388502) is N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is CCCCCNc1ccc2ncc(-c3cc4cccc(OC(F)(F)F)c4s3)n2n1.
What is the InChIKey of N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is WKSSDSBRUPDQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-2-3-4-10-24-17-8-9-18-25-12-14(27(18)26-17)16-11-13-6-5-7-15(19(13)29-16)28-20(21,22)23/h5-9,11-12H,2-4,10H2,1H3,(H,24,26).
What are the key properties of N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 420.46 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).