tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate

C22H23FN4O3 — CID 166116836

IUPACtert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncnn3cc(C#CCCO)cc23)cc1F
InChIInChI=1S/C22H23FN4O3/c1-22(2,3)30-21(29)24-12-17-8-7-16(11-18(17)23)20-19-10-15(6-4-5-9-28)13-27(19)26-14-25-20/h7-8,10-11,13-14,28H,5,9,12H2,1-3H3,(H,24,29)
InChIKeyLGBCEZBIQOMOBC-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate (PubChem CID 166116836) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
PubChem CID166116836
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Nametert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncnn3cc(C#CCCO)cc23)cc1F
InChIInChI=1S/C22H23FN4O3/c1-22(2,3)30-21(29)24-12-17-8-7-16(11-18(17)23)20-19-10-15(6-4-5-9-28)13-27(19)26-14-25-20/h7-8,10-11,13-14,28H,5,9,12H2,1-3H3,(H,24,29)
InChIKeyLGBCEZBIQOMOBC-UHFFFAOYSA-N
XLogP3.29
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate (CID 166116836) is tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ncnn3cc(C#CCCO)cc23)cc1F.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate?
The InChIKey is LGBCEZBIQOMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-22(2,3)30-21(29)24-12-17-8-7-16(11-18(17)23)20-19-10-15(6-4-5-9-28)13-27(19)26-14-25-20/h7-8,10-11,13-14,28H,5,9,12H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate has a molecular weight of 410.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 166116836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).