1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one

C27H27F3N6O3 — CID 25122884

About 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one

1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one (PubChem CID 25122884) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one
• PubChem CID: 25122884
• Molecular Formula: C27H27F3N6O3
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one
• SMILES: COc1cc(-c2ccc3cc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCCN1CCNC1=O
• InChI: InChI=1S/C27H27F3N6O3/c1-16-12-19-5-6-21(34-36(19)24(16)18-13-20(27(28,29)30)25(31)33-15-18)17-4-7-22(23(14-17)38-2)39-11-3-9-35-10-8-32-26(35)37/h4-7,12-15H,3,8-11H2,1-2H3,(H2,31,33)(H,32,37)
• InChIKey: NSENRTKWFGDVNU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one?

The IUPAC name of 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one (CID 25122884) is 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one.

What is the SMILES notation for 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one?

The canonical SMILES for 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one is COc1cc(-c2ccc3cc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)ccc1OCCCN1CCNC1=O.

What is the InChIKey of 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one?

The InChIKey is NSENRTKWFGDVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-16-12-19-5-6-21(34-36(19)24(16)18-13-20(27(28,29)30)25(31)33-15-18)17-4-7-22(23(14-17)38-2)39-11-3-9-35-10-8-32-26(35)37/h4-7,12-15H,3,8-11H2,1-2H3,(H2,31,33)(H,32,37).

What are the key properties of 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one?

1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one has a molecular weight of 540.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylpyrrolo[1,2-b]pyridazin-2-yl]-2-methoxyphenoxy]propyl]imidazolidin-2-one is sourced from PubChem (CID 25122884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).