3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine

C21H19F3N6O — CID 90862172

IUPAC3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESNCCCOc1ccccc1-c1cnc2ccc(N(c3ccccn3)C(F)(F)F)nn12
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)29(18-8-3-4-12-26-18)20-10-9-19-27-14-16(30(19)28-20)15-6-1-2-7-17(15)31-13-5-11-25/h1-4,6-10,12,14H,5,11,13,25H2
InChIKeyJFOLQKYHYBHNGT-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.18
Rot. Bonds7

About 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine

3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90862172) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90862172
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine
SMILESNCCCOc1ccccc1-c1cnc2ccc(N(c3ccccn3)C(F)(F)F)nn12
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)29(18-8-3-4-12-26-18)20-10-9-19-27-14-16(30(19)28-20)15-6-1-2-7-17(15)31-13-5-11-25/h1-4,6-10,12,14H,5,11,13,25H2
InChIKeyJFOLQKYHYBHNGT-UHFFFAOYSA-N
XLogP4.18
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine (CID 90862172) is 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine is NCCCOc1ccccc1-c1cnc2ccc(N(c3ccccn3)C(F)(F)F)nn12.
What is the InChIKey of 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is JFOLQKYHYBHNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)29(18-8-3-4-12-26-18)20-10-9-19-27-14-16(30(19)28-20)15-6-1-2-7-17(15)31-13-5-11-25/h1-4,6-10,12,14H,5,11,13,25H2.
What are the key properties of 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine?
3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 428.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminopropoxy)phenyl]-N-pyridin-2-yl-N-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90862172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).