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

C22H25FN4O3 — CID 166117690

IUPACtert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncnn3cc(CCCC=O)cc23)cc1F
InChIInChI=1S/C22H25FN4O3/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/h7-11,13-14H,4-6,12H2,1-3H3,(H,24,29)
InChIKeyDOISNKPSNFRHOW-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.08
Rot. Bonds7

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

tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate (PubChem CID 166117690) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
PubChem CID166117690
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nametert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ncnn3cc(CCCC=O)cc23)cc1F
InChIInChI=1S/C22H25FN4O3/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/h7-11,13-14H,4-6,12H2,1-3H3,(H,24,29)
InChIKeyDOISNKPSNFRHOW-UHFFFAOYSA-N
XLogP4.08
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117401
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
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tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 167327344
tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
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tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117483
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid
CID 174216392
tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
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[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)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-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate (CID 166117690) is tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)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-oxobutyl)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-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ncnn3cc(CCCC=O)cc23)cc1F.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate?
The InChIKey is DOISNKPSNFRHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/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/h7-11,13-14H,4-6,12H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate has a molecular weight of 412.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 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-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 166117690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).