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

C24H27FN6O4S — CID 138704113

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide (PubChem CID 138704113) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-methylsulfonylcyclobutyl)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-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide
• PubChem CID: 138704113
• Molecular Formula: C24H27FN6O4S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.18
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(S(C)(=O)=O)C1
• InChI: InChI=1S/C24H27FN6O4S/c1-24(2,33)22(25)13-28-23(32)18-12-27-20(9-19(18)30-15-7-17(8-15)36(3,34)35)21-5-4-16-6-14(10-26)11-29-31(16)21/h4-6,9,11-12,15,17,22,33H,7-8,13H2,1-3H3,(H,27,30)(H,28,32)
• InChIKey: QQYMOOOIVXIAOU-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 149.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.09
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-[(3-methylsulfonylcyclobutyl)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-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide (CID 138704113) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-methylsulfonylcyclobutyl)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-[(3-methylsulfonylcyclobutyl)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-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(S(C)(=O)=O)C1.

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

The InChIKey is QQYMOOOIVXIAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-24(2,33)22(25)13-28-23(32)18-12-27-20(9-19(18)30-15-7-17(8-15)36(3,34)35)21-5-4-16-6-14(10-26)11-29-31(16)21/h4-6,9,11-12,15,17,22,33H,7-8,13H2,1-3H3,(H,27,30)(H,28,32).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 2.09, 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-[(3-methylsulfonylcyclobutyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).