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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

C42H38F6N12O3 — CID 159174542

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (PubChem CID 159174542) has the molecular formula C42H38F6N12O3 and a molecular weight of 872.83 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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.

Molecular Properties

• Compound Name: 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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
• PubChem CID: 159174542
• Molecular Formula: C42H38F6N12O3
• Molecular Weight: 872.83 g/mol
• Exact Mass: 872.31
• IUPAC Name: 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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
• SMILES: Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C4OCCO4)cc3)n2n1.Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C=O)cc3)n2n1
• InChI: InChI=1S/C22H21F3N6O2.C20H17F3N6O/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;1-28-17(6-8-26-28)15-10-16(24-9-7-20(21,22)23)19-25-11-18(29(19)27-15)14-4-2-13(12-30)3-5-14/h2-6,8,12-13,21,26H,7,9-11H2,1H3;2-6,8,10-12,24H,7,9H2,1H3
• InChIKey: KMCMHYSQNXIUIR-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 155.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.83
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (CID 159174542) 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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C4OCCO4)cc3)n2n1.Cn1nccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C=O)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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

The InChIKey is KMCMHYSQNXIUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C20H17F3N6O/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;1-28-17(6-8-26-28)15-10-16(24-9-7-20(21,22)23)19-25-11-18(29(19)27-15)14-4-2-13(12-30)3-5-14/h2-6,8,12-13,21,26H,7,9-11H2,1H3;2-6,8,10-12,24H,7,9H2,1H3.

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?

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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde has a molecular weight of 872.83 g/mol, XLogP of 8.18, 12 rotatable bonds, 2 hydrogen bond donors, and 15 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;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 159174542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).