3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine

C22H21F3N6O2 — CID 66692317

IUPAC3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine
SMILESCn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C4OCCO4)cc3)n2n1
InChIInChI=1S/C22H21F3N6O2/c1-30-18(6-8-28-30)16-12-17(26-9-7-22(23,24)25)20-27-13-19(31(20)29-16)14-2-4-15(5-3-14)21-32-10-11-33-21/h2-6,8,12-13,21,26H,7,9-11H2,1H3
InChIKeyIGIHESAFEHKUSR-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.21
Rot. Bonds6

About 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine

3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine (PubChem CID 66692317) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine
PubChem CID66692317
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine
SMILESCn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C4OCCO4)cc3)n2n1
InChIInChI=1S/C22H21F3N6O2/c1-30-18(6-8-28-30)16-12-17(26-9-7-22(23,24)25)20-27-13-19(31(20)29-16)14-2-4-15(5-3-14)21-32-10-11-33-21/h2-6,8,12-13,21,26H,7,9-11H2,1H3
InChIKeyIGIHESAFEHKUSR-UHFFFAOYSA-N
XLogP4.21
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine (CID 66692317) is 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine is Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C4OCCO4)cc3)n2n1.
What is the InChIKey of 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is IGIHESAFEHKUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-30-18(6-8-28-30)16-12-17(26-9-7-22(23,24)25)20-27-13-19(31(20)29-16)14-2-4-15(5-3-14)21-32-10-11-33-21/h2-6,8,12-13,21,26H,7,9-11H2,1H3.
What are the key properties of 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine?
3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 458.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxolan-2-yl)phenyl]-6-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 66692317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).