2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

C28H26F2N8O2 — CID 142498220

About 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone

2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 142498220) has the molecular formula C28H26F2N8O2 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 142498220
• Molecular Formula: C28H26F2N8O2
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.21
• IUPAC Name: 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
• SMILES: COc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cn(-c5ccccc5)cn4)c4cccn4n3)CC2)c(F)c1
• InChI: InChI=1S/C28H26F2N8O2/c1-40-20-14-22(29)21(23(30)15-20)16-26(39)35-10-12-36(13-11-35)28-33-27(24-8-5-9-38(24)34-28)32-25-17-37(18-31-25)19-6-3-2-4-7-19/h2-9,14-15,17-18H,10-13,16H2,1H3,(H,32,33,34)
• InChIKey: HZCPSJRKPQBIEC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 92.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone (CID 142498220) is 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is COc1cc(F)c(CC(=O)N2CCN(c3nc(Nc4cn(-c5ccccc5)cn4)c4cccn4n3)CC2)c(F)c1.

What is the InChIKey of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is HZCPSJRKPQBIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O2/c1-40-20-14-22(29)21(23(30)15-20)16-26(39)35-10-12-36(13-11-35)28-33-27(24-8-5-9-38(24)34-28)32-25-17-37(18-31-25)19-6-3-2-4-7-19/h2-9,14-15,17-18H,10-13,16H2,1H3,(H,32,33,34).

What are the key properties of 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone?

2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 544.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluoro-4-methoxyphenyl)-1-[4-[4-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142498220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).