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

C22H20FN7O2S — CID 138704224

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide (PubChem CID 138704224) has the molecular formula C22H20FN7O2S and a molecular weight of 465.51 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,3-thiazol-2-ylamino)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-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 138704224
• Molecular Formula: C22H20FN7O2S
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.14
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1nccs1
• InChI: InChI=1S/C22H20FN7O2S/c1-22(2,32)19(23)12-27-20(31)15-11-26-17(8-16(15)29-21-25-5-6-33-21)18-4-3-14-7-13(9-24)10-28-30(14)18/h3-8,10-11,19,32H,12H2,1-2H3,(H,27,31)(H,25,26,29)/t19-/m1/s1
• InChIKey: RWOUFWSRZFLGOF-LJQANCHMSA-N
• XLogP: 3.31
• TPSA: 128.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.31
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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,3-thiazol-2-ylamino)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-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide (CID 138704224) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,3-thiazol-2-ylamino)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-(1,3-thiazol-2-ylamino)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-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1nccs1.

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

The InChIKey is RWOUFWSRZFLGOF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20FN7O2S/c1-22(2,32)19(23)12-27-20(31)15-11-26-17(8-16(15)29-21-25-5-6-33-21)18-4-3-14-7-13(9-24)10-28-30(14)18/h3-8,10-11,19,32H,12H2,1-2H3,(H,27,31)(H,25,26,29)/t19-/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-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.31, 7 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,3-thiazol-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138704224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).