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

C26H21F3N6O — CID 59613243

IUPAC5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3ncc(-c4ccc(OCCCc5ccncc5)cc4)n3n2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)21-14-19(15-33-25(21)30)22-7-8-24-32-16-23(35(24)34-22)18-3-5-20(6-4-18)36-13-1-2-17-9-11-31-12-10-17/h3-12,14-16H,1-2,13H2,(H2,30,33)
InChIKeyIWCCDSNIKYRYDF-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.47
Rot. Bonds7

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

5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 59613243) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID59613243
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3ncc(-c4ccc(OCCCc5ccncc5)cc4)n3n2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)21-14-19(15-33-25(21)30)22-7-8-24-32-16-23(35(24)34-22)18-3-5-20(6-4-18)36-13-1-2-17-9-11-31-12-10-17/h3-12,14-16H,1-2,13H2,(H2,30,33)
InChIKeyIWCCDSNIKYRYDF-UHFFFAOYSA-N
XLogP5.47
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 59613243) is 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2ccc3ncc(-c4ccc(OCCCc5ccncc5)cc4)n3n2)cc1C(F)(F)F.
What is the InChIKey of 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is IWCCDSNIKYRYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c27-26(28,29)21-14-19(15-33-25(21)30)22-7-8-24-32-16-23(35(24)34-22)18-3-5-20(6-4-18)36-13-1-2-17-9-11-31-12-10-17/h3-12,14-16H,1-2,13H2,(H2,30,33).
What are the key properties of 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 490.49 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-pyridin-4-ylpropoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 59613243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).