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

C28H24FN7O3 — CID 138703979

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide (PubChem CID 138703979) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,2-oxazol-3-yl)anilino]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-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide
• PubChem CID: 138703979
• Molecular Formula: C28H24FN7O3
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.19
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2ccon2)cc1
• InChI: InChI=1S/C28H24FN7O3/c1-28(2,38)26(29)16-32-27(37)21-15-31-24(25-8-7-20-11-17(13-30)14-33-36(20)25)12-23(21)34-19-5-3-18(4-6-19)22-9-10-39-35-22/h3-12,14-15,26,38H,16H2,1-2H3,(H,31,34)(H,32,37)/t26-/m1/s1
• InChIKey: NELQIOYHLHUSIG-AREMUKBSSA-N
• XLogP: 4.51
• TPSA: 141.37 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	525.54
LogP ≤ 5	4.51
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-[4-(1,2-oxazol-3-yl)anilino]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-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide (CID 138703979) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,2-oxazol-3-yl)anilino]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-[4-(1,2-oxazol-3-yl)anilino]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-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2ccon2)cc1.

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

The InChIKey is NELQIOYHLHUSIG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H24FN7O3/c1-28(2,38)26(29)16-32-27(37)21-15-31-24(25-8-7-20-11-17(13-30)14-33-36(20)25)12-23(21)34-19-5-3-18(4-6-19)22-9-10-39-35-22/h3-12,14-15,26,38H,16H2,1-2H3,(H,31,34)(H,32,37)/t26-/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-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 4.51, 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,2-oxazol-3-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138703979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).