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

C28H25FN8O2 — CID 138703567

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide (PubChem CID 138703567) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(4-pyrazol-1-ylanilino)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-pyrazol-1-ylanilino)pyridine-3-carboxamide
• PubChem CID: 138703567
• Molecular Formula: C28H25FN8O2
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C28H25FN8O2/c1-28(2,39)26(29)17-32-27(38)22-16-31-24(25-9-8-21-12-18(14-30)15-34-37(21)25)13-23(22)35-19-4-6-20(7-5-19)36-11-3-10-33-36/h3-13,15-16,26,39H,17H2,1-2H3,(H,31,35)(H,32,38)
• InChIKey: DLMHBTATUDODIV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 133.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
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-(4-pyrazol-1-ylanilino)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-pyrazol-1-ylanilino)pyridine-3-carboxamide (CID 138703567) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(4-pyrazol-1-ylanilino)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-pyrazol-1-ylanilino)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-pyrazol-1-ylanilino)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2cccn2)cc1.

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

The InChIKey is DLMHBTATUDODIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2/c1-28(2,39)26(29)17-32-27(38)22-16-31-24(25-9-8-21-12-18(14-30)15-34-37(21)25)13-23(22)35-19-4-6-20(7-5-19)36-11-3-10-33-36/h3-13,15-16,26,39H,17H2,1-2H3,(H,31,35)(H,32,38).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(4-pyrazol-1-ylanilino)pyridine-3-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 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-pyrazol-1-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 138703567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).