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

C25H25FN8O3 — CID 138704361

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138704361) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138704361
• Molecular Formula: C25H25FN8O3
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2COC2)c1
• InChI: InChI=1S/C25H25FN8O3/c1-25(2,36)23(26)11-29-24(35)19-10-28-21(22-4-3-17-5-15(7-27)8-31-34(17)22)6-20(19)32-16-9-30-33(12-16)18-13-37-14-18/h3-6,8-10,12,18,23,36H,11,13-14H2,1-2H3,(H,28,32)(H,29,35)/t23-/m1/s1
• InChIKey: PLTZPZWOCFHAAY-HSZRJFAPSA-N
• XLogP: 2.62
• TPSA: 142.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	2.62
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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 138704361) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn(C2COC2)c1.

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

The InChIKey is PLTZPZWOCFHAAY-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-25(2,36)23(26)11-29-24(35)19-10-28-21(22-4-3-17-5-15(7-27)8-31-34(17)22)6-20(19)32-16-9-30-33(12-16)18-13-37-14-18/h3-6,8-10,12,18,23,36H,11,13-14H2,1-2H3,(H,28,32)(H,29,35)/t23-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 2.62, 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).