8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile

C19H14F3N9O — CID 59313981

About 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile

8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 59313981) has the molecular formula C19H14F3N9O and a molecular weight of 441.38 g/mol. Its IUPAC name is 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 59313981
• Molecular Formula: C19H14F3N9O
• Molecular Weight: 441.38 g/mol
• Exact Mass: 441.13
• IUPAC Name: 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
• SMILES: N#Cc1cnc2c(NC3CC3)cc(Nc3ccc(OC(F)(F)F)c(-n4cncn4)c3)nn12
• InChI: InChI=1S/C19H14F3N9O/c20-19(21,22)32-16-4-3-12(5-15(16)30-10-24-9-26-30)28-17-6-14(27-11-1-2-11)18-25-8-13(7-23)31(18)29-17/h3-6,8-11,27H,1-2H2,(H,28,29)
• InChIKey: RZXGMYBZJKCGEO-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 117.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.38
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 59313981) is 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnc2c(NC3CC3)cc(Nc3ccc(OC(F)(F)F)c(-n4cncn4)c3)nn12.

What is the InChIKey of 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is RZXGMYBZJKCGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N9O/c20-19(21,22)32-16-4-3-12(5-15(16)30-10-24-9-26-30)28-17-6-14(27-11-1-2-11)18-25-8-13(7-23)31(18)29-17/h3-6,8-11,27H,1-2H2,(H,28,29).

What are the key properties of 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile?

8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 441.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylamino)-6-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 59313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).