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

C25H24FN7O3 — CID 138704525

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138704525) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]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-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704525
• Molecular Formula: C25H24FN7O3
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.19
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(CO)nc1
• InChI: InChI=1S/C25H24FN7O3/c1-25(2,36)23(26)13-30-24(35)19-12-29-21(8-20(19)32-16-3-4-17(14-34)28-11-16)22-6-5-18-7-15(9-27)10-31-33(18)22/h3-8,10-12,23,34,36H,13-14H2,1-2H3,(H,29,32)(H,30,35)
• InChIKey: BYGQLKRFYMYQSW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 148.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	2.74
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-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]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-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138704525) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]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-[[6-(hydroxymethyl)-3-pyridinyl]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-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(CO)nc1.

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

The InChIKey is BYGQLKRFYMYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-25(2,36)23(26)13-30-24(35)19-12-29-21(8-20(19)32-16-3-4-17(14-34)28-11-16)22-6-5-18-7-15(9-27)10-31-33(18)22/h3-8,10-12,23,34,36H,13-14H2,1-2H3,(H,29,32)(H,30,35).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 489.51 g/mol, XLogP of 2.74, 8 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-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).