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

C26H22FN7O4 — CID 138704082

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide (PubChem CID 138704082) has the molecular formula C26H22FN7O4 and a molecular weight of 515.51 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)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-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide
• PubChem CID: 138704082
• Molecular Formula: C26H22FN7O4
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.17
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C26H22FN7O4/c1-26(2,37)23(27)13-30-24(35)17-12-29-19(21-5-4-16-7-14(10-28)11-31-34(16)21)9-18(17)32-15-3-6-22-20(8-15)33-25(36)38-22/h3-9,11-12,23,37H,13H2,1-2H3,(H,29,32)(H,30,35)(H,33,36)/t23-/m1/s1
• InChIKey: NGPSIRPGPFNYKO-HSZRJFAPSA-N
• XLogP: 3.28
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
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-[(2-oxo-3H-1,3-benzoxazol-5-yl)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-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide (CID 138704082) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)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-oxo-3H-1,3-benzoxazol-5-yl)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-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2oc(=O)[nH]c2c1.

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

The InChIKey is NGPSIRPGPFNYKO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22FN7O4/c1-26(2,37)23(27)13-30-24(35)17-12-29-19(21-5-4-16-7-14(10-28)11-31-34(16)21)9-18(17)32-15-3-6-22-20(8-15)33-25(36)38-22/h3-9,11-12,23,37H,13H2,1-2H3,(H,29,32)(H,30,35)(H,33,36)/t23-/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-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 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-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).