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

C25H30FN7O4S — CID 138703728

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138703728) has the molecular formula C25H30FN7O4S and a molecular weight of 543.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(methanesulfonamidomethyl)cyclobutyl]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-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703728
• Molecular Formula: C25H30FN7O4S
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNS(C)(=O)=O)C1
• InChI: InChI=1S/C25H30FN7O4S/c1-25(2,35)23(26)14-29-24(34)19-13-28-21(22-5-4-18-8-16(10-27)11-30-33(18)22)9-20(19)32-17-6-15(7-17)12-31-38(3,36)37/h4-5,8-9,11,13,15,17,23,31,35H,6-7,12,14H2,1-3H3,(H,28,32)(H,29,34)/t15?,17?,23-/m1/s1
• InChIKey: SCAVAWXITXOENC-PYDGXCHUSA-N
• XLogP: 1.85
• TPSA: 161.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[3-(methanesulfonamidomethyl)cyclobutyl]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-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide (CID 138703728) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(methanesulfonamidomethyl)cyclobutyl]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-[[3-(methanesulfonamidomethyl)cyclobutyl]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-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNS(C)(=O)=O)C1.

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

The InChIKey is SCAVAWXITXOENC-PYDGXCHUSA-N. The full InChI is InChI=1S/C25H30FN7O4S/c1-25(2,35)23(26)14-29-24(34)19-13-28-21(22-5-4-18-8-16(10-27)11-30-33(18)22)9-20(19)32-17-6-15(7-17)12-31-38(3,36)37/h4-5,8-9,11,13,15,17,23,31,35H,6-7,12,14H2,1-3H3,(H,28,32)(H,29,34)/t15?,17?,23-/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-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(methanesulfonamidomethyl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).