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

C25H23FN8O2 — CID 21049446

IUPAC2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone
SMILESNCC(=O)N1CC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C25H23FN8O2/c26-18-3-1-2-16(8-18)12-34-21-5-4-19(9-17(21)11-29-34)31-25-24-22(6-7-33(24)30-15-28-25)36-20-13-32(14-20)23(35)10-27/h1-9,11,15,20H,10,12-14,27H2,(H,28,30,31)
InChIKeyIMMZNFVNERVYIV-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.56
Rot. Bonds7

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

2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone (PubChem CID 21049446) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone
PubChem CID21049446
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone
SMILESNCC(=O)N1CC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C25H23FN8O2/c26-18-3-1-2-16(8-18)12-34-21-5-4-19(9-17(21)11-29-34)31-25-24-22(6-7-33(24)30-15-28-25)36-20-13-32(14-20)23(35)10-27/h1-9,11,15,20H,10,12-14,27H2,(H,28,30,31)
InChIKeyIMMZNFVNERVYIV-UHFFFAOYSA-N
XLogP2.56
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone (CID 21049446) is 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone is NCC(=O)N1CC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1.
What is the InChIKey of 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone?
The InChIKey is IMMZNFVNERVYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c26-18-3-1-2-16(8-18)12-34-21-5-4-19(9-17(21)11-29-34)31-25-24-22(6-7-33(24)30-15-28-25)36-20-13-32(14-20)23(35)10-27/h1-9,11,15,20H,10,12-14,27H2,(H,28,30,31).
What are the key properties of 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone?
2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone has a molecular weight of 486.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxyazetidin-1-yl]ethanone is sourced from PubChem (CID 21049446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).