tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

C22H27FN4O4 — CID 170982809

IUPACtert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OCC(F)CO)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H27FN4O4/c1-14-7-15(5-6-16(14)9-24-21(29)31-22(2,3)4)20-19-8-18(30-12-17(23)11-28)10-27(19)26-13-25-20/h5-8,10,13,17,28H,9,11-12H2,1-4H3,(H,24,29)
InChIKeyQAIFAMXISLYXOV-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 170982809) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID170982809
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OCC(F)CO)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H27FN4O4/c1-14-7-15(5-6-16(14)9-24-21(29)31-22(2,3)4)20-19-8-18(30-12-17(23)11-28)10-27(19)26-13-25-20/h5-8,10,13,17,28H,9,11-12H2,1-4H3,(H,24,29)
InChIKeyQAIFAMXISLYXOV-UHFFFAOYSA-N
XLogP3.44
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 170982809) is tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(OCC(F)CO)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is QAIFAMXISLYXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-14-7-15(5-6-16(14)9-24-21(29)31-22(2,3)4)20-19-8-18(30-12-17(23)11-28)10-27(19)26-13-25-20/h5-8,10,13,17,28H,9,11-12H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 430.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-(2-fluoro-3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 170982809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).