6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide

C23H27FN6O3 — CID 138704335

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide (PubChem CID 138704335) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide
• PubChem CID: 138704335
• Molecular Formula: C23H27FN6O3
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide
• SMILES: COCCCNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C23H27FN6O3/c1-23(2,32)21(24)14-28-22(31)17-13-27-19(10-18(17)26-7-4-8-33-3)20-6-5-16-9-15(11-25)12-29-30(16)20/h5-6,9-10,12-13,21,32H,4,7-8,14H2,1-3H3,(H,26,27)(H,28,31)
• InChIKey: YWRJDZGINPWEAZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
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 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide (CID 138704335) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide is COCCCNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)C(C)(C)O.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide?

The InChIKey is YWRJDZGINPWEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-23(2,32)21(24)14-28-22(31)17-13-27-19(10-18(17)26-7-4-8-33-3)20-6-5-16-9-15(11-25)12-29-30(16)20/h5-6,9-10,12-13,21,32H,4,7-8,14H2,1-3H3,(H,26,27)(H,28,31).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(3-methoxypropylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138704335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).