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

C22H18F3N5O2 — CID 90977828

IUPAC5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cnc3ccc(-c4ccc(OCC5COC5)cc4)nn23)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)17-7-15(8-28-21(17)26)19-9-27-20-6-5-18(29-30(19)20)14-1-3-16(4-2-14)32-12-13-10-31-11-13/h1-9,13H,10-12H2,(H2,26,28)
InChIKeyBEJBRXNDEOYTQX-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.08
Rot. Bonds5

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

5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 90977828) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID90977828
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cnc3ccc(-c4ccc(OCC5COC5)cc4)nn23)cc1C(F)(F)F
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)17-7-15(8-28-21(17)26)19-9-27-20-6-5-18(29-30(19)20)14-1-3-16(4-2-14)32-12-13-10-31-11-13/h1-9,13H,10-12H2,(H2,26,28)
InChIKeyBEJBRXNDEOYTQX-UHFFFAOYSA-N
XLogP4.08
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 90977828) is 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cnc3ccc(-c4ccc(OCC5COC5)cc4)nn23)cc1C(F)(F)F.
What is the InChIKey of 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BEJBRXNDEOYTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)17-7-15(8-28-21(17)26)19-9-27-20-6-5-18(29-30(19)20)14-1-3-16(4-2-14)32-12-13-10-31-11-13/h1-9,13H,10-12H2,(H2,26,28).
What are the key properties of 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 441.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(oxetan-3-ylmethoxy)phenyl]imidazo[1,2-b]pyridazin-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90977828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).