5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H28F2N8O2 — CID 177156333

About 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 177156333) has the molecular formula C23H28F2N8O2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 177156333
• Molecular Formula: C23H28F2N8O2
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.23
• IUPAC Name: 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: [H]/N=N/c1ccc(-c2c(F)cn3nc(NC4CCN(C5COC5)CC4)nc(OC)c23)cc1NCCF
• InChI: InChI=1S/C23H28F2N8O2/c1-34-22-21-20(14-2-3-18(30-26)19(10-14)27-7-6-24)17(25)11-33(21)31-23(29-22)28-15-4-8-32(9-5-15)16-12-35-13-16/h2-3,10-11,15-16,26-27H,4-9,12-13H2,1H3,(H,28,31)/b30-26+
• InChIKey: YSRVJDFXFSKXQY-URGPHPNLSA-N
• XLogP: 3.86
• TPSA: 112.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156333) is 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is [H]/N=N/c1ccc(-c2c(F)cn3nc(NC4CCN(C5COC5)CC4)nc(OC)c23)cc1NCCF.

What is the InChIKey of 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is YSRVJDFXFSKXQY-URGPHPNLSA-N. The full InChI is InChI=1S/C23H28F2N8O2/c1-34-22-21-20(14-2-3-18(30-26)19(10-14)27-7-6-24)17(25)11-33(21)31-23(29-22)28-15-4-8-32(9-5-15)16-12-35-13-16/h2-3,10-11,15-16,26-27H,4-9,12-13H2,1H3,(H,28,31)/b30-26+.

What are the key properties of 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 486.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 177156333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).