6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

C31H38FN7O4 — CID 138703522

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 138703522) has the molecular formula C31H38FN7O4 and a molecular weight of 591.69 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]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-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703522
• Molecular Formula: C31H38FN7O4
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.30
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• SMILES: COCCNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C31H38FN7O4/c1-29(2,42)26(32)19-36-27(40)22-18-35-24(25-5-4-21-14-20(16-33)17-37-39(21)25)15-23(22)38-31-9-6-30(7-10-31,8-11-31)28(41)34-12-13-43-3/h4-5,14-15,17-18,26,42H,6-13,19H2,1-3H3,(H,34,41)(H,35,38)(H,36,40)
• InChIKey: KXIFKPLZLJPRJC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]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-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 138703522) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]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-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]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-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is COCCNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)(CC1)CC2.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The InChIKey is KXIFKPLZLJPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O4/c1-29(2,42)26(32)19-36-27(40)22-18-35-24(25-5-4-21-14-20(16-33)17-37-39(21)25)15-23(22)38-31-9-6-30(7-10-31,8-11-31)28(41)34-12-13-43-3/h4-5,14-15,17-18,26,42H,6-13,19H2,1-3H3,(H,34,41)(H,35,38)(H,36,40).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 591.69 g/mol, XLogP of 3.37, 11 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-[[4-(2-methoxyethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).