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

C26H27FN8O3 — CID 138703419

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138703419) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138703419
• Molecular Formula: C26H27FN8O3
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CCOC2)c1
• InChI: InChI=1S/C26H27FN8O3/c1-26(2,37)24(27)13-30-25(36)20-12-29-22(23-4-3-18-7-16(9-28)10-32-35(18)23)8-21(20)33-17-11-31-34(14-17)19-5-6-38-15-19/h3-4,7-8,10-12,14,19,24,37H,5-6,13,15H2,1-2H3,(H,29,33)(H,30,36)
• InChIKey: OMVPRCPECGEMSI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 142.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 138703419) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]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-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2CCOC2)c1.

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

The InChIKey is OMVPRCPECGEMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-26(2,37)24(27)13-30-25(36)20-12-29-22(23-4-3-18-7-16(9-28)10-32-35(18)23)8-21(20)33-17-11-31-34(14-17)19-5-6-38-15-19/h3-4,7-8,10-12,14,19,24,37H,5-6,13,15H2,1-2H3,(H,29,33)(H,30,36).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[1-(oxolan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).