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

C22H17FN6O3 — CID 21049466

IUPAC[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate
SMILESCOC(=O)Oc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H17FN6O3/c1-31-22(30)32-19-7-8-28-20(19)21(24-13-26-28)27-17-5-6-18-15(10-17)11-25-29(18)12-14-3-2-4-16(23)9-14/h2-11,13H,12H2,1H3,(H,24,26,27)
InChIKeyZBLOOOJJTYCLEQ-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.16
Rot. Bonds5

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

[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate (PubChem CID 21049466) has the molecular formula C22H17FN6O3 and a molecular weight of 432.42 g/mol. Its IUPAC name is [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate
PubChem CID21049466
Molecular FormulaC22H17FN6O3
Molecular Weight432.42 g/mol
Exact Mass432.13
IUPAC Name[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate
SMILESCOC(=O)Oc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H17FN6O3/c1-31-22(30)32-19-7-8-28-20(19)21(24-13-26-28)27-17-5-6-18-15(10-17)11-25-29(18)12-14-3-2-4-16(23)9-14/h2-11,13H,12H2,1H3,(H,24,26,27)
InChIKeyZBLOOOJJTYCLEQ-UHFFFAOYSA-N
XLogP4.16
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate?
The IUPAC name of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate (CID 21049466) is [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate.
What is the SMILES notation for [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate?
The canonical SMILES for [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate is COC(=O)Oc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate?
The InChIKey is ZBLOOOJJTYCLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3/c1-31-22(30)32-19-7-8-28-20(19)21(24-13-26-28)27-17-5-6-18-15(10-17)11-25-29(18)12-14-3-2-4-16(23)9-14/h2-11,13H,12H2,1H3,(H,24,26,27).
What are the key properties of [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate?
[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate has a molecular weight of 432.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl] methyl carbonate is sourced from PubChem (CID 21049466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).