[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate

C29H33FN6O4 — CID 135307856

About [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate (PubChem CID 135307856) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate.

Molecular Properties

• Compound Name: [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate
• PubChem CID: 135307856
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate
• SMILES: CC(=O)OC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C29H33FN6O4/c1-18(37)40-29-9-6-28(7-10-29,8-11-29)35-22-13-23(24-5-4-20-12-19(14-31)15-34-36(20)24)32-16-21(22)26(38)33-17-25(30)27(2,3)39/h4-5,12-13,15-16,25,39H,6-11,17H2,1-3H3,(H,32,35)(H,33,38)/t25-,28?,29?/m1/s1
• InChIKey: SFQXDIZIZOEZRY-DYHAMKINSA-N
• XLogP: 3.93
• TPSA: 141.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate?

The IUPAC name of [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate (CID 135307856) is [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate.

What is the SMILES notation for [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate?

The canonical SMILES for [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate is CC(=O)OC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.

What is the InChIKey of [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate?

The InChIKey is SFQXDIZIZOEZRY-DYHAMKINSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-18(37)40-29-9-6-28(7-10-29,8-11-29)35-22-13-23(24-5-4-20-12-19(14-31)15-34-36(20)24)32-16-21(22)26(38)33-17-25(30)27(2,3)39/h4-5,12-13,15-16,25,39H,6-11,17H2,1-3H3,(H,32,35)(H,33,38)/t25-,28?,29?/m1/s1.

What are the key properties of [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate?

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate has a molecular weight of 548.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl] acetate is sourced from PubChem (CID 135307856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).