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

C25H22F3N7O3 — CID 138703445

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138703445) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 138703445
• Molecular Formula: C25H22F3N7O3
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.17
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(OC(F)F)nc1
• InChI: InChI=1S/C25H22F3N7O3/c1-25(2,37)21(26)13-32-23(36)17-12-30-19(20-5-4-16-7-14(9-29)10-33-35(16)20)8-18(17)34-15-3-6-22(31-11-15)38-24(27)28/h3-8,10-12,21,24,37H,13H2,1-2H3,(H,30,34)(H,32,36)
• InChIKey: OWIBWZOHHSDXFZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 137.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	3.85
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)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138703445) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(OC(F)F)nc1.

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

The InChIKey is OWIBWZOHHSDXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-25(2,37)21(26)13-32-23(36)17-12-30-19(20-5-4-16-7-14(9-29)10-33-35(16)20)8-18(17)34-15-3-6-22(31-11-15)38-24(27)28/h3-8,10-12,21,24,37H,13H2,1-2H3,(H,30,34)(H,32,36).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 3.85, 9 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)-4-[[6-(difluoromethoxy)-3-pyridinyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138703445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).