2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate

C26H25N5O4 — CID 20791491

About 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate

2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 20791491) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
• PubChem CID: 20791491
• Molecular Formula: C26H25N5O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.19
• IUPAC Name: 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
• SMILES: CCOCCOC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
• InChI: InChI=1S/C26H25N5O4/c1-3-33-13-14-34-26(32)30-23-17-31-25(18(23)2)24(19(15-27)16-28-31)29-20-9-11-22(12-10-20)35-21-7-5-4-6-8-21/h4-12,16-17,29H,3,13-14H2,1-2H3,(H,30,32)
• InChIKey: OHKUFGUFPQEZER-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

The IUPAC name of 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 20791491) is 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.

What is the SMILES notation for 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

The canonical SMILES for 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is CCOCCOC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C.

What is the InChIKey of 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

The InChIKey is OHKUFGUFPQEZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-3-33-13-14-34-26(32)30-23-17-31-25(18(23)2)24(19(15-27)16-28-31)29-20-9-11-22(12-10-20)35-21-7-5-4-6-8-21/h4-12,16-17,29H,3,13-14H2,1-2H3,(H,30,32).

What are the key properties of 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate has a molecular weight of 471.52 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 20791491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).