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

C28H24FN7O2S — CID 138704028

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyridine-3-carboxamide (PubChem CID 138704028) has the molecular formula C28H24FN7O2S and a molecular weight of 541.61 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-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-[(4-phenyl-1,3-thiazol-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 138704028
• Molecular Formula: C28H24FN7O2S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.17
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C28H24FN7O2S/c1-28(2,38)25(29)15-32-26(37)20-14-31-22(24-9-8-19-10-17(12-30)13-33-36(19)24)11-21(20)34-27-35-23(16-39-27)18-6-4-3-5-7-18/h3-11,13-14,16,25,38H,15H2,1-2H3,(H,32,37)(H,31,34,35)
• InChIKey: FWKRJXOBBHNYMH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 128.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.97
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-[(4-phenyl-1,3-thiazol-2-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-[(4-phenyl-1,3-thiazol-2-yl)amino]pyridine-3-carboxamide (CID 138704028) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-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-[(4-phenyl-1,3-thiazol-2-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-[(4-phenyl-1,3-thiazol-2-yl)amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is FWKRJXOBBHNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O2S/c1-28(2,38)25(29)15-32-26(37)20-14-31-22(24-9-8-19-10-17(12-30)13-33-36(19)24)11-21(20)34-27-35-23(16-39-27)18-6-4-3-5-7-18/h3-11,13-14,16,25,38H,15H2,1-2H3,(H,32,37)(H,31,34,35).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 4.97, 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-[(4-phenyl-1,3-thiazol-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).