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

C27H30F3N7O3 — CID 70823577

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

4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 70823577) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 70823577
• Molecular Formula: C27H30F3N7O3
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.24
• IUPAC Name: 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1cc(C2CN=C3C=CC(c4cnc(N)c(C(F)(F)F)c4)=NN32)ccc1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C27H30F3N7O3/c1-39-23-14-17(3-4-19(23)26(38)32-7-2-8-36-9-11-40-12-10-36)22-16-33-24-6-5-21(35-37(22)24)18-13-20(27(28,29)30)25(31)34-15-18/h3-6,13-15,22H,2,7-12,16H2,1H3,(H2,31,34)(H,32,38)
• InChIKey: WPNRYAKCKLBZAB-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide (CID 70823577) is 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide is COc1cc(C2CN=C3C=CC(c4cnc(N)c(C(F)(F)F)c4)=NN32)ccc1C(=O)NCCCN1CCOCC1.

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

The InChIKey is WPNRYAKCKLBZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O3/c1-39-23-14-17(3-4-19(23)26(38)32-7-2-8-36-9-11-40-12-10-36)22-16-33-24-6-5-21(35-37(22)24)18-13-20(27(28,29)30)25(31)34-15-18/h3-6,13-15,22H,2,7-12,16H2,1H3,(H2,31,34)(H,32,38).

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

4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 557.58 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 70823577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).