6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide

C30H32FN7O4 — CID 138703743

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138703743) has the molecular formula C30H32FN7O4 and a molecular weight of 573.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138703743
• Molecular Formula: C30H32FN7O4
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide
• SMILES: Cc1ncoc1C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)(CC1)CO2
• InChI: InChI=1S/C30H32FN7O4/c1-18-26(41-17-35-18)30-8-6-29(7-9-30,16-42-30)37-22-11-23(24-5-4-20-10-19(12-32)13-36-38(20)24)33-14-21(22)27(39)34-15-25(31)28(2,3)40/h4-5,10-11,13-14,17,25,40H,6-9,15-16H2,1-3H3,(H,33,37)(H,34,39)
• InChIKey: RUAZZGWIWHVELJ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 150.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	4.05
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-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide (CID 138703743) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-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-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide is Cc1ncoc1C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)(CC1)CO2.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is RUAZZGWIWHVELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O4/c1-18-26(41-17-35-18)30-8-6-29(7-9-30,16-42-30)37-22-11-23(24-5-4-20-10-19(12-32)13-36-38(20)24)33-14-21(22)27(39)34-15-25(31)28(2,3)40/h4-5,10-11,13-14,17,25,40H,6-9,15-16H2,1-3H3,(H,33,37)(H,34,39).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[1-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 4.05, 8 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-(4-methyl-1,3-oxazol-5-yl)-2-oxabicyclo[2.2.2]octan-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).