tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate

C15H19FN4O3 — CID 136994667

IUPACtert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nn2c(F)ccc2c(=O)[nH]1
InChIInChI=1S/C15H19FN4O3/c1-15(2,3)23-14(22)19-8-4-5-9(19)12-17-13(21)10-6-7-11(16)20(10)18-12/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,21)/t9-/m0/s1
InChIKeyGKZWAYKEUDSTDR-VIFPVBQESA-N
MW322.34 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 136994667) has the molecular formula C15H19FN4O3 and a molecular weight of 322.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
PubChem CID136994667
Molecular FormulaC15H19FN4O3
Molecular Weight322.34 g/mol
Exact Mass322.14
IUPAC Nametert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nn2c(F)ccc2c(=O)[nH]1
InChIInChI=1S/C15H19FN4O3/c1-15(2,3)23-14(22)19-8-4-5-9(19)12-17-13(21)10-6-7-11(16)20(10)18-12/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,21)/t9-/m0/s1
InChIKeyGKZWAYKEUDSTDR-VIFPVBQESA-N
XLogP2.23
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
CID 22514467
7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445997
2-Cyclopentyl-7-fluoro-3-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445999
7-Fluoro-3-(2-methylpropyl)-2-pyrrolidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118468929
Tert-butyl 2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate
CID 118468941
(S)-tert-butyl 2-(7-fluoro-3-isobutyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 118468943
tert-butyl (2S,4S)-4-fluoro-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 118480229
7-Fluoro-3-(2-methylpropyl)-2-(2-methylpyrrolidin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123329443
tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 136934181
7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961333
tert-butyl 2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 136981285
tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 136981288

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate (CID 136994667) is tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nn2c(F)ccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is GKZWAYKEUDSTDR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19FN4O3/c1-15(2,3)23-14(22)19-8-4-5-9(19)12-17-13(21)10-6-7-11(16)20(10)18-12/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,21)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 136994667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).