2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone

C27H27FN8O2 — CID 21049447

About 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone

2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone (PubChem CID 21049447) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone
• PubChem CID: 21049447
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone
• SMILES: NCC(=O)N1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C27H27FN8O2/c28-20-3-1-2-18(12-20)16-36-23-5-4-21(13-19(23)15-31-36)33-27-26-24(8-11-35(26)32-17-30-27)38-22-6-9-34(10-7-22)25(37)14-29/h1-5,8,11-13,15,17,22H,6-7,9-10,14,16,29H2,(H,30,32,33)
• InChIKey: QJVAUBYZUAMQPR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 115.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone (CID 21049447) is 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone is NCC(=O)N1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.

What is the InChIKey of 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone?

The InChIKey is QJVAUBYZUAMQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c28-20-3-1-2-18(12-20)16-36-23-5-4-21(13-19(23)15-31-36)33-27-26-24(8-11-35(26)32-17-30-27)38-22-6-9-34(10-7-22)25(37)14-29/h1-5,8,11-13,15,17,22H,6-7,9-10,14,16,29H2,(H,30,32,33).

What are the key properties of 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone?

2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 514.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 21049447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).