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

C24H21F2N7O2 — CID 138704297

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 138704297) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-3-pyridinyl)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-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
• PubChem CID: 138704297
• Molecular Formula: C24H21F2N7O2
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.17
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cccnc1F
• InChI: InChI=1S/C24H21F2N7O2/c1-24(2,35)21(25)13-30-23(34)16-12-29-19(9-18(16)32-17-4-3-7-28-22(17)26)20-6-5-15-8-14(10-27)11-31-33(15)20/h3-9,11-12,21,35H,13H2,1-2H3,(H,29,32)(H,30,34)/t21-/m1/s1
• InChIKey: YZAYOTQFFPRFQF-OAQYLSRUSA-N
• XLogP: 3.38
• TPSA: 128.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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-[(2-fluoro-3-pyridinyl)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-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide (CID 138704297) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-3-pyridinyl)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-[(2-fluoro-3-pyridinyl)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-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cccnc1F.

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

The InChIKey is YZAYOTQFFPRFQF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-24(2,35)21(25)13-30-23(34)16-12-29-19(9-18(16)32-17-4-3-7-28-22(17)26)20-6-5-15-8-14(10-27)11-31-33(15)20/h3-9,11-12,21,35H,13H2,1-2H3,(H,29,32)(H,30,34)/t21-/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-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 477.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(2-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).