4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C26H28FN7O3 — CID 138703962

About 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703962) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703962
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)c1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)on1
• InChI: InChI=1S/C26H28FN7O3/c1-25(2,3)22-10-23(37-33-22)32-18-9-19(20-7-6-16-8-15(11-28)12-31-34(16)20)29-13-17(18)24(35)30-14-21(27)26(4,5)36/h6-10,12-13,21,36H,14H2,1-5H3,(H,29,32)(H,30,35)/t21-/m1/s1
• InChIKey: IQCNHAGOSQDSJT-OAQYLSRUSA-N
• XLogP: 4.14
• TPSA: 141.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703962) is 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(C)c1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)on1.

What is the InChIKey of 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is IQCNHAGOSQDSJT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-25(2,3)22-10-23(37-33-22)32-18-9-19(20-7-6-16-8-15(11-28)12-31-34(16)20)29-13-17(18)24(35)30-14-21(27)26(4,5)36/h6-10,12-13,21,36H,14H2,1-5H3,(H,29,32)(H,30,35)/t21-/m1/s1.

What are the key properties of 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).