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

C26H27FN8O2 — CID 138703376

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-propylpyrimidin-4-yl)amino]pyridine-3-carboxamide (PubChem CID 138703376) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-propylpyrimidin-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-[(2-propylpyrimidin-4-yl)amino]pyridine-3-carboxamide
• PubChem CID: 138703376
• Molecular Formula: C26H27FN8O2
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-propylpyrimidin-4-yl)amino]pyridine-3-carboxamide
• SMILES: CCCc1nccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)n1
• InChI: InChI=1S/C26H27FN8O2/c1-4-5-23-29-9-8-24(34-23)33-19-11-20(21-7-6-17-10-16(12-28)13-32-35(17)21)30-14-18(19)25(36)31-15-22(27)26(2,3)37/h6-11,13-14,22,37H,4-5,15H2,1-3H3,(H,31,36)(H,29,30,33,34)
• InChIKey: WPPMQGKULYAZFN-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 141.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2-propylpyrimidin-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-[(2-propylpyrimidin-4-yl)amino]pyridine-3-carboxamide (CID 138703376) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-propylpyrimidin-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-[(2-propylpyrimidin-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-[(2-propylpyrimidin-4-yl)amino]pyridine-3-carboxamide is CCCc1nccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)n1.

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

The InChIKey is WPPMQGKULYAZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-4-5-23-29-9-8-24(34-23)33-19-11-20(21-7-6-17-10-16(12-28)13-32-35(17)21)30-14-18(19)25(36)31-15-22(27)26(2,3)37/h6-11,13-14,22,37H,4-5,15H2,1-3H3,(H,31,36)(H,29,30,33,34).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(2-propylpyrimidin-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(2-propylpyrimidin-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).