[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid

C26H28FN9O3 — CID 146345357

About [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid (PubChem CID 146345357) has the molecular formula C26H28FN9O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
• PubChem CID: 146345357
• Molecular Formula: C26H28FN9O3
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.23
• IUPAC Name: [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid
• SMILES: CC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CC(CNC(=O)O)C2)nn1
• InChI: InChI=1S/C26H28FN9O3/c1-26(2,39)24(27)14-35-13-22(33-34-35)19-12-29-21(23-4-3-18-7-16(9-28)11-31-36(18)23)8-20(19)32-17-5-15(6-17)10-30-25(37)38/h3-4,7-8,11-13,15,17,24,30,39H,5-6,10,14H2,1-2H3,(H,29,32)(H,37,38)
• InChIKey: IUCOUDZRJYESEK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?

The IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid (CID 146345357) is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid.

What is the SMILES notation for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?

The canonical SMILES for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid is CC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CC(CNC(=O)O)C2)nn1.

What is the InChIKey of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?

The InChIKey is IUCOUDZRJYESEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O3/c1-26(2,39)24(27)14-35-13-22(33-34-35)19-12-29-21(23-4-3-18-7-16(9-28)11-31-36(18)23)8-20(19)32-17-5-15(6-17)10-30-25(37)38/h3-4,7-8,11-13,15,17,24,30,39H,5-6,10,14H2,1-2H3,(H,29,32)(H,37,38).

What are the key properties of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid?

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid has a molecular weight of 533.57 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methylcarbamic acid is sourced from PubChem (CID 146345357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).