N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine

C₂₂H₁₆ClF₃N₆ — CID 157034442

About N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine

N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 157034442) has the molecular formula C₂₂H₁₆ClF₃N₆ and a molecular weight of 456.86 g/mol. Its IUPAC name is N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 157034442
• Molecular Formula: C₂₂H₁₆ClF₃N₆
• Molecular Weight: 456.86 g/mol
• Exact Mass: 456.11
• IUPAC Name: N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: [H]/N=C\c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)cc1Nc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H16ClF3N6/c23-19-9-17(21-28-5-6-32(21)31-19)16-8-15(16)12-1-2-13(10-27)18(7-12)30-20-4-3-14(11-29-20)22(24,25)26/h1-7,9-11,15-16,27H,8H2,(H,29,30)/b27-10-/t15-,16+/m1/s1
• InChIKey: DHDZUEKPPDPNKT-VTXJTPPUSA-N
• XLogP: 5.81
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.86
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 157034442) is N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine is [H]/N=C\c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)cc1Nc1ccc(C(F)(F)F)cn1.

What is the InChIKey of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is DHDZUEKPPDPNKT-VTXJTPPUSA-N. The full InChI is InChI=1S/C22H16ClF3N6/c23-19-9-17(21-28-5-6-32(21)31-19)16-8-15(16)12-1-2-13(10-27)18(7-12)30-20-4-3-14(11-29-20)22(24,25)26/h1-7,9-11,15-16,27H,8H2,(H,29,30)/b27-10-/t15-,16+/m1/s1.

What are the key properties of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?

N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 456.86 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 157034442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157034442 — identifiers, structure, computed properties (public domain)

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