5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H26F2N8O — CID 170657362

About 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170657362) has the molecular formula C21H26F2N8O and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 170657362
• Molecular Formula: C21H26F2N8O
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.22
• IUPAC Name: 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: [H]/N=N/c1ccc(-c2ccn3nc(N[C@@H]4CCN(CC)CC4(F)F)nc(OC)c23)cc1NC
• InChI: InChI=1S/C21H26F2N8O/c1-4-30-9-8-17(21(22,23)12-30)26-20-27-19(32-3)18-14(7-10-31(18)29-20)13-5-6-15(28-24)16(11-13)25-2/h5-7,10-11,17,24-25H,4,8-9,12H2,1-3H3,(H,26,29)/b28-24+/t17-/m1/s1
• InChIKey: RVCVCQLRCSEHAA-MHHKKEGSSA-N
• XLogP: 4.25
• TPSA: 102.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170657362) is 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is [H]/N=N/c1ccc(-c2ccn3nc(N[C@@H]4CCN(CC)CC4(F)F)nc(OC)c23)cc1NC.

What is the InChIKey of 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is RVCVCQLRCSEHAA-MHHKKEGSSA-N. The full InChI is InChI=1S/C21H26F2N8O/c1-4-30-9-8-17(21(22,23)12-30)26-20-27-19(32-3)18-14(7-10-31(18)29-20)13-5-6-15(28-24)16(11-13)25-2/h5-7,10-11,17,24-25H,4,8-9,12H2,1-3H3,(H,26,29)/b28-24+/t17-/m1/s1.

What are the key properties of 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 444.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170657362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).