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

C26H30FN7O3 — CID 138704038

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxetan-3-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 138704038) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxetan-3-yl)pyrrolidin-3-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-(oxetan-3-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138704038
• Molecular Formula: C26H30FN7O3
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.24
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxetan-3-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCN(C2COC2)C1
• InChI: InChI=1S/C26H30FN7O3/c1-26(2,36)24(27)12-30-25(35)20-11-29-22(23-4-3-18-7-16(9-28)10-31-34(18)23)8-21(20)32-17-5-6-33(13-17)19-14-37-15-19/h3-4,7-8,10-11,17,19,24,36H,5-6,12-15H2,1-2H3,(H,29,32)(H,30,35)
• InChIKey: OLYVAVWSKFQBIT-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 127.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.99
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-[[1-(oxetan-3-yl)pyrrolidin-3-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-(oxetan-3-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide (CID 138704038) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxetan-3-yl)pyrrolidin-3-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-(oxetan-3-yl)pyrrolidin-3-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-(oxetan-3-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCN(C2COC2)C1.

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

The InChIKey is OLYVAVWSKFQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-26(2,36)24(27)12-30-25(35)20-11-29-22(23-4-3-18-7-16(9-28)10-31-34(18)23)8-21(20)32-17-5-6-33(13-17)19-14-37-15-19/h3-4,7-8,10-11,17,19,24,36H,5-6,12-15H2,1-2H3,(H,29,32)(H,30,35).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(oxetan-3-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 1.99, 8 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-[[1-(oxetan-3-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).