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

C23H21FN6O2 — CID 10113636

IUPAC2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol
SMILESOCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C23H21FN6O2/c24-19-3-1-2-16(10-19)13-30-21-5-4-20(11-18(21)12-26-30)28-23-22-17(14-32-9-8-31)6-7-29(22)27-15-25-23/h1-7,10-12,15,31H,8-9,13-14H2,(H,25,27,28)
InChIKeyUZIHKKYRIJAQNZ-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.52
Rot. Bonds8

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

2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol (PubChem CID 10113636) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol
PubChem CID10113636
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol
SMILESOCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C23H21FN6O2/c24-19-3-1-2-16(10-19)13-30-21-5-4-20(11-18(21)12-26-30)28-23-22-17(14-32-9-8-31)6-7-29(22)27-15-25-23/h1-7,10-12,15,31H,8-9,13-14H2,(H,25,27,28)
InChIKeyUZIHKKYRIJAQNZ-UHFFFAOYSA-N
XLogP3.52
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol?
The IUPAC name of 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol (CID 10113636) is 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol?
The canonical SMILES for 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol is OCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol?
The InChIKey is UZIHKKYRIJAQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-19-3-1-2-16(10-19)13-30-21-5-4-20(11-18(21)12-26-30)28-23-22-17(14-32-9-8-31)6-7-29(22)27-15-25-23/h1-7,10-12,15,31H,8-9,13-14H2,(H,25,27,28).
What are the key properties of 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol?
2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol has a molecular weight of 432.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methoxy]ethanol is sourced from PubChem (CID 10113636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).