5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

C21H17F3N6O — CID 162585340

IUPAC5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C/CCOc1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)16-10-14(11-28-20(16)26)17-6-7-19-27-12-18(30(19)29-17)13-2-4-15(5-3-13)31-9-1-8-25/h2-8,10-12,25H,1,9H2,(H2,26,28)/b25-8+
InChIKeyDOMWLRJEDCXRLD-ZNLRHDTNSA-N
MW426.40 g/mol
LogP4.48
Rot. Bonds6

About 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 162585340) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID162585340
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C/CCOc1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)16-10-14(11-28-20(16)26)17-6-7-19-27-12-18(30(19)29-17)13-2-4-15(5-3-13)31-9-1-8-25/h2-8,10-12,25H,1,9H2,(H2,26,28)/b25-8+
InChIKeyDOMWLRJEDCXRLD-ZNLRHDTNSA-N
XLogP4.48
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 162585340) is 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is [H]/N=C/CCOc1ccc(-c2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1.
What is the InChIKey of 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DOMWLRJEDCXRLD-ZNLRHDTNSA-N. The full InChI is InChI=1S/C21H17F3N6O/c22-21(23,24)16-10-14(11-28-20(16)26)17-6-7-19-27-12-18(30(19)29-17)13-2-4-15(5-3-13)31-9-1-8-25/h2-8,10-12,25H,1,9H2,(H2,26,28)/b25-8+.
What are the key properties of 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 426.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-iminopropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 162585340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).