4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol

C28H35F3N4O8 — CID 145102888

About 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol

4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol (PubChem CID 145102888) has the molecular formula C28H35F3N4O8 and a molecular weight of 612.60 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol.

Molecular Properties

• Compound Name: 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol
• PubChem CID: 145102888
• Molecular Formula: C28H35F3N4O8
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.24
• IUPAC Name: 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol
• SMILES: CCCC1(O)OC(O)(O)C(O)(O)N(c2cc(CC)c3nc(CC4CC4)c(Cc4cccc(C(F)(F)F)c4C)n3n2)C1(O)O
• InChI: InChI=1S/C28H35F3N4O8/c1-4-11-24(36)26(37,38)35(27(39,40)28(41,42)43-24)22-14-17(5-2)23-32-20(12-16-9-10-16)21(34(23)33-22)13-18-7-6-8-19(15(18)3)25(29,30)31/h6-8,14,16,36-42H,4-5,9-13H2,1-3H3
• InChIKey: SAXUTRONXIKQQB-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 184.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol?

The IUPAC name of 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol (CID 145102888) is 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol.

What is the SMILES notation for 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol?

The canonical SMILES for 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol is CCCC1(O)OC(O)(O)C(O)(O)N(c2cc(CC)c3nc(CC4CC4)c(Cc4cccc(C(F)(F)F)c4C)n3n2)C1(O)O.

What is the InChIKey of 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol?

The InChIKey is SAXUTRONXIKQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O8/c1-4-11-24(36)26(37,38)35(27(39,40)28(41,42)43-24)22-14-17(5-2)23-32-20(12-16-9-10-16)21(34(23)33-22)13-18-7-6-8-19(15(18)3)25(29,30)31/h6-8,14,16,36-42H,4-5,9-13H2,1-3H3.

What are the key properties of 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol?

4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol has a molecular weight of 612.60 g/mol, XLogP of 1.40, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclopropylmethyl)-8-ethyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-6-propylmorpholine-2,2,3,3,5,5,6-heptol is sourced from PubChem (CID 145102888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).