N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide

C33H32F3N7O4 — CID 59606600

About N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide

N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide (PubChem CID 59606600) has the molecular formula C33H32F3N7O4 and a molecular weight of 647.66 g/mol. Its IUPAC name is N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide
• PubChem CID: 59606600
• Molecular Formula: C33H32F3N7O4
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.25
• IUPAC Name: N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide
• SMILES: COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C33H32F3N7O4/c1-20-30(23-17-25(33(34,35)36)31(37)39-19-23)43-29(40-20)10-8-26(41-43)22-5-9-27(28(18-22)45-2)47-14-11-38-32(44)21-3-6-24(7-4-21)42-12-15-46-16-13-42/h3-10,17-19H,11-16H2,1-2H3,(H2,37,39)(H,38,44)
• InChIKey: FTUWJIXAOVVNRE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 129.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide?

The IUPAC name of N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide (CID 59606600) is N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide?

The canonical SMILES for N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide is COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide?

The InChIKey is FTUWJIXAOVVNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O4/c1-20-30(23-17-25(33(34,35)36)31(37)39-19-23)43-29(40-20)10-8-26(41-43)22-5-9-27(28(18-22)45-2)47-14-11-38-32(44)21-3-6-24(7-4-21)42-12-15-46-16-13-42/h3-10,17-19H,11-16H2,1-2H3,(H2,37,39)(H,38,44).

What are the key properties of N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide?

N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide has a molecular weight of 647.66 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 59606600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).