4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide

C26H25F4N7O2 — CID 25120506

About 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide

4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 25120506) has the molecular formula C26H25F4N7O2 and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 25120506
• Molecular Formula: C26H25F4N7O2
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: Nc1ncc(-c2ccc3ncc(-c4ccc(C(=O)NCCCN5CCOCC5)c(F)c4)n3n2)cc1C(F)(F)F
• InChI: InChI=1S/C26H25F4N7O2/c27-20-13-16(2-3-18(20)25(38)32-6-1-7-36-8-10-39-11-9-36)22-15-33-23-5-4-21(35-37(22)23)17-12-19(26(28,29)30)24(31)34-14-17/h2-5,12-15H,1,6-11H2,(H2,31,34)(H,32,38)
• InChIKey: XIPMSQRYCQGACD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide (CID 25120506) is 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide is Nc1ncc(-c2ccc3ncc(-c4ccc(C(=O)NCCCN5CCOCC5)c(F)c4)n3n2)cc1C(F)(F)F.

What is the InChIKey of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is XIPMSQRYCQGACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O2/c27-20-13-16(2-3-18(20)25(38)32-6-1-7-36-8-10-39-11-9-36)22-15-33-23-5-4-21(35-37(22)23)17-12-19(26(28,29)30)24(31)34-14-17/h2-5,12-15H,1,6-11H2,(H2,31,34)(H,32,38).

What are the key properties of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide?

4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 543.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 25120506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).