5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C20H25F3IN10- — CID 171552304

About 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171552304) has the molecular formula C20H25F3IN10- and a molecular weight of 589.39 g/mol. Its IUPAC name is 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171552304
• Molecular Formula: C20H25F3IN10-
• Molecular Weight: 589.39 g/mol
• Exact Mass: 589.13
• IUPAC Name: 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: [H]/N=N/c1ccc(-c2ccn3nc(N[I-]C4CCN(C)CC4(C)F)nc(N)c23)nc1NCC(F)F
• InChI: InChI=1S/C20H25F3IN10/c1-20(23)10-33(2)7-6-14(20)24-30-19-29-17(25)16-11(5-8-34(16)32-19)12-3-4-13(31-26)18(28-12)27-9-15(21)22/h3-5,8,14-15,26H,6-7,9-10H2,1-2H3,(H,27,28)(H3,25,29,30,32)/q-1/b31-26+
• InChIKey: HAHOMBXVBSUPGH-GKPLWNPISA-N
• XLogP: 0.56
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.39
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171552304) is 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is [H]/N=N/c1ccc(-c2ccn3nc(N[I-]C4CCN(C)CC4(C)F)nc(N)c23)nc1NCC(F)F.

What is the InChIKey of 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is HAHOMBXVBSUPGH-GKPLWNPISA-N. The full InChI is InChI=1S/C20H25F3IN10/c1-20(23)10-33(2)7-6-14(20)24-30-19-29-17(25)16-11(5-8-34(16)32-19)12-3-4-13(31-26)18(28-12)27-9-15(21)22/h3-5,8,14-15,26H,6-7,9-10H2,1-2H3,(H,27,28)(H3,25,29,30,32)/q-1/b31-26+.

What are the key properties of 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 589.39 g/mol, XLogP of 0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171552304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).