N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C24H25FN8O2 — CID 163374942

About N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374942) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374942
• Molecular Formula: C24H25FN8O2
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.21
• IUPAC Name: N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1NC1CNC(=O)C1
• InChI: InChI=1S/C24H25FN8O2/c1-3-13-5-21(34)18(25)7-19(13)31-24(26)17-10-29-33-12-14(15-8-28-32(2)11-15)4-20(33)23(17)30-16-6-22(35)27-9-16/h4-5,7-8,10-12,16,30,34H,3,6,9H2,1-2H3,(H2,26,31)(H,27,35)
• InChIKey: CNWDIKSEUMOHQZ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374942) is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1NC1CNC(=O)C1.

What is the InChIKey of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is CNWDIKSEUMOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-3-13-5-21(34)18(25)7-19(13)31-24(26)17-10-29-33-12-14(15-8-28-32(2)11-15)4-20(33)23(17)30-16-6-22(35)27-9-16/h4-5,7-8,10-12,16,30,34H,3,6,9H2,1-2H3,(H2,26,31)(H,27,35).

What are the key properties of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 476.52 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).