[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate

C26H27FIN9O3 — CID 175109327

About [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate (PubChem CID 175109327) has the molecular formula C26H27FIN9O3 and a molecular weight of 659.46 g/mol. Its IUPAC name is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate.

Molecular Properties

• Compound Name: [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate
• PubChem CID: 175109327
• Molecular Formula: C26H27FIN9O3
• Molecular Weight: 659.46 g/mol
• Exact Mass: 659.13
• IUPAC Name: [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate
• SMILES: CC(C)(O)C(F)Cn1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CC(COC(N)=O)C2)c1I
• InChI: InChI=1S/C26H27FIN9O3/c1-26(2,39)22(27)12-36-24(28)23(34-35-36)18-11-31-20(21-4-3-17-7-15(9-29)10-32-37(17)21)8-19(18)33-16-5-14(6-16)13-40-25(30)38/h3-4,7-8,10-11,14,16,22,39H,5-6,12-13H2,1-2H3,(H2,30,38)(H,31,33)
• InChIKey: BFBSRNGYOOXTBO-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 169.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.46
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

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)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate?

The IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate (CID 175109327) is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate.

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

The canonical SMILES for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate is CC(C)(O)C(F)Cn1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2CC(COC(N)=O)C2)c1I.

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

The InChIKey is BFBSRNGYOOXTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FIN9O3/c1-26(2,39)22(27)12-36-24(28)23(34-35-36)18-11-31-20(21-4-3-17-7-15(9-29)10-32-37(17)21)8-19(18)33-16-5-14(6-16)13-40-25(30)38/h3-4,7-8,10-11,14,16,22,39H,5-6,12-13H2,1-2H3,(H2,30,38)(H,31,33).

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

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate has a molecular weight of 659.46 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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)-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate is sourced from PubChem (CID 175109327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).