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

C32H31F3N6O6 — CID 59606631

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

N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-2,3,4-trimethoxybenzamide (PubChem CID 59606631) has the molecular formula C32H31F3N6O6 and a molecular weight of 652.63 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]-2,3,4-trimethoxybenzamide.

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]-2,3,4-trimethoxybenzamide
• PubChem CID: 59606631
• Molecular Formula: C32H31F3N6O6
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.23
• IUPAC Name: N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-2,3,4-trimethoxybenzamide
• SMILES: COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)c1ccc(OC)c(OC)c1OC
• InChI: InChI=1S/C32H31F3N6O6/c1-17-27(19-14-21(32(33,34)35)30(36)38-16-19)41-26(39-17)11-8-22(40-41)18-6-9-23(25(15-18)44-3)47-13-12-37-31(42)20-7-10-24(43-2)29(46-5)28(20)45-4/h6-11,14-16H,12-13H2,1-5H3,(H2,36,38)(H,37,42)
• InChIKey: HCPGJXCDTFUHGX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 144.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-2,3,4-trimethoxybenzamide?

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]-2,3,4-trimethoxybenzamide (CID 59606631) is N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-2,3,4-trimethoxybenzamide.

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]-2,3,4-trimethoxybenzamide?

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]-2,3,4-trimethoxybenzamide is COc1cc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCNC(=O)c1ccc(OC)c(OC)c1OC.

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]-2,3,4-trimethoxybenzamide?

The InChIKey is HCPGJXCDTFUHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O6/c1-17-27(19-14-21(32(33,34)35)30(36)38-16-19)41-26(39-17)11-8-22(40-41)18-6-9-23(25(15-18)44-3)47-13-12-37-31(42)20-7-10-24(43-2)29(46-5)28(20)45-4/h6-11,14-16H,12-13H2,1-5H3,(H2,36,38)(H,37,42).

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]-2,3,4-trimethoxybenzamide?

N-[2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]ethyl]-2,3,4-trimethoxybenzamide has a molecular weight of 652.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 59606631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).