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

C28H31F2N7O3 — CID 138703825

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138703825) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]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-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 138703825
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)C2(F)CC2)C1
• InChI: InChI=1S/C28H31F2N7O3/c1-27(2,40)24(29)15-33-25(38)20-14-32-22(23-4-3-19-9-17(11-31)13-35-37(19)23)10-21(20)36-18-7-16(8-18)12-34-26(39)28(30)5-6-28/h3-4,9-10,13-14,16,18,24,40H,5-8,12,15H2,1-2H3,(H,32,36)(H,33,38)(H,34,39)
• InChIKey: VTEGXMPONJRMQN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 144.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]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-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138703825) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]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-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]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-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)C2(F)CC2)C1.

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

The InChIKey is VTEGXMPONJRMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-27(2,40)24(29)15-33-25(38)20-14-32-22(23-4-3-19-9-17(11-31)13-35-37(19)23)10-21(20)36-18-7-16(8-18)12-34-26(39)28(30)5-6-28/h3-4,9-10,13-14,16,18,24,40H,5-8,12,15H2,1-2H3,(H,32,36)(H,33,38)(H,34,39).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[[(1-fluorocyclopropanecarbonyl)amino]methyl]cyclobutyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138703825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).