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

C23H22FN7O — CID 10159833

IUPAC2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]ethanol
SMILESOCCNCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C23H22FN7O/c24-19-3-1-2-16(10-19)14-31-21-5-4-20(11-18(21)13-27-31)29-23-22-17(12-25-7-9-32)6-8-30(22)28-15-26-23/h1-6,8,10-11,13,15,25,32H,7,9,12,14H2,(H,26,28,29)
InChIKeyOYULNTIUXDXAGV-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.09
Rot. Bonds8

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

2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]ethanol (PubChem CID 10159833) has the molecular formula C23H22FN7O and a molecular weight of 431.48 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]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]ethanol
PubChem CID10159833
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]ethanol
SMILESOCCNCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C23H22FN7O/c24-19-3-1-2-16(10-19)14-31-21-5-4-20(11-18(21)13-27-31)29-23-22-17(12-25-7-9-32)6-8-30(22)28-15-26-23/h1-6,8,10-11,13,15,25,32H,7,9,12,14H2,(H,26,28,29)
InChIKeyOYULNTIUXDXAGV-UHFFFAOYSA-N
XLogP3.09
TPSA92.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.09
H-Bond Donors ≤ 53
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]methylamino]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]methylamino]ethanol (CID 10159833) is 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]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]methylamino]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]methylamino]ethanol is OCCNCc1ccn2ncnc(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]methylamino]ethanol?
The InChIKey is OYULNTIUXDXAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c24-19-3-1-2-16(10-19)14-31-21-5-4-20(11-18(21)13-27-31)29-23-22-17(12-25-7-9-32)6-8-30(22)28-15-26-23/h1-6,8,10-11,13,15,25,32H,7,9,12,14H2,(H,26,28,29).
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]methylamino]ethanol?
2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]ethanol has a molecular weight of 431.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 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]methylamino]ethanol is sourced from PubChem (CID 10159833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).