7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C22H20FN9O — CID 146345307

About 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345307) has the molecular formula C22H20FN9O and a molecular weight of 445.46 g/mol. Its IUPAC name is 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 146345307
• Molecular Formula: C22H20FN9O
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.18
• IUPAC Name: 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NCC#N)nn1
• InChI: InChI=1S/C22H20FN9O/c1-22(2,33)21(23)13-31-12-19(29-30-31)16-11-27-18(8-17(16)26-6-5-24)20-4-3-15-7-14(9-25)10-28-32(15)20/h3-4,7-8,10-12,21,33H,6,13H2,1-2H3,(H,26,27)
• InChIKey: AGDXFAYBCVZTNC-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 140.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345307) is 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NCC#N)nn1.

What is the InChIKey of 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is AGDXFAYBCVZTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O/c1-22(2,33)21(23)13-31-12-19(29-30-31)16-11-27-18(8-17(16)26-6-5-24)20-4-3-15-7-14(9-25)10-28-32(15)20/h3-4,7-8,10-12,21,33H,6,13H2,1-2H3,(H,26,27).

What are the key properties of 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 445.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(cyanomethylamino)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).