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

C26H24FN7O4 — CID 135307820

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

amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate (PubChem CID 135307820) has the molecular formula C26H24FN7O4 and a molecular weight of 517.52 g/mol. Its IUPAC name is amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate.

Molecular Properties

• Compound Name: amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate
• PubChem CID: 135307820
• Molecular Formula: C26H24FN7O4
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.19
• IUPAC Name: amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C(=O)ON)cc1
• InChI: InChI=1S/C26H24FN7O4/c1-26(2,37)23(27)14-31-24(35)19-13-30-21(22-8-7-18-9-15(11-28)12-32-34(18)22)10-20(19)33-17-5-3-16(4-6-17)25(36)38-29/h3-10,12-13,23,37H,14,29H2,1-2H3,(H,30,33)(H,31,35)/t23-/m1/s1
• InChIKey: GJQJDVCBERTTCG-HSZRJFAPSA-N
• XLogP: 2.88
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate (CID 135307820) is amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate.

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

The canonical SMILES for amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(C(=O)ON)cc1.

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

The InChIKey is GJQJDVCBERTTCG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24FN7O4/c1-26(2,37)23(27)14-31-24(35)19-13-30-21(22-8-7-18-9-15(11-28)12-32-34(18)22)10-20(19)33-17-5-3-16(4-6-17)25(36)38-29/h3-10,12-13,23,37H,14,29H2,1-2H3,(H,30,33)(H,31,35)/t23-/m1/s1.

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

amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate has a molecular weight of 517.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for amino 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 135307820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).