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

C22H22FN9O2 — CID 138703954

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methyltriazol-4-yl)amino]pyridine-3-carboxamide (PubChem CID 138703954) has the molecular formula C22H22FN9O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methyltriazol-4-yl)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-[(1-methyltriazol-4-yl)amino]pyridine-3-carboxamide
• PubChem CID: 138703954
• Molecular Formula: C22H22FN9O2
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.19
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methyltriazol-4-yl)amino]pyridine-3-carboxamide
• SMILES: Cn1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)nn1
• InChI: InChI=1S/C22H22FN9O2/c1-22(2,34)19(23)11-26-21(33)15-10-25-17(7-16(15)28-20-12-31(3)30-29-20)18-5-4-14-6-13(8-24)9-27-32(14)18/h4-7,9-10,12,19,34H,11H2,1-3H3,(H,25,28)(H,26,33)
• InChIKey: ZJNCUYLJAZSYHB-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(1-methyltriazol-4-yl)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-[(1-methyltriazol-4-yl)amino]pyridine-3-carboxamide (CID 138703954) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methyltriazol-4-yl)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-[(1-methyltriazol-4-yl)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-[(1-methyltriazol-4-yl)amino]pyridine-3-carboxamide is Cn1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)nn1.

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

The InChIKey is ZJNCUYLJAZSYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O2/c1-22(2,34)19(23)11-26-21(33)15-10-25-17(7-16(15)28-20-12-31(3)30-29-20)18-5-4-14-6-13(8-24)9-27-32(14)18/h4-7,9-10,12,19,34H,11H2,1-3H3,(H,25,28)(H,26,33).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methyltriazol-4-yl)amino]pyridine-3-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(1-methyltriazol-4-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).