N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide

C29H26F3N7O3 — CID 59606617

About N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide

N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide (PubChem CID 59606617) has the molecular formula C29H26F3N7O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide
• PubChem CID: 59606617
• Molecular Formula: C29H26F3N7O3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide
• SMILES: COc1ccc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OCCCNC(=O)c1ccncc1
• InChI: InChI=1S/C29H26F3N7O3/c1-17-26(20-14-21(29(30,31)32)27(33)36-16-20)39-25(37-17)7-5-22(38-39)19-4-6-23(41-2)24(15-19)42-13-3-10-35-28(40)18-8-11-34-12-9-18/h4-9,11-12,14-16H,3,10,13H2,1-2H3,(H2,33,36)(H,35,40)
• InChIKey: IQZZWPBNNBYPIC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 129.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	4.97
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 N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide?

The IUPAC name of N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide (CID 59606617) is N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide is COc1ccc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OCCCNC(=O)c1ccncc1.

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

The InChIKey is IQZZWPBNNBYPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c1-17-26(20-14-21(29(30,31)32)27(33)36-16-20)39-25(37-17)7-5-22(38-39)19-4-6-23(41-2)24(15-19)42-13-3-10-35-28(40)18-8-11-34-12-9-18/h4-9,11-12,14-16H,3,10,13H2,1-2H3,(H2,33,36)(H,35,40).

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

N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide has a molecular weight of 577.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 59606617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).