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

C19H27FN4O3 — CID 118468943

IUPACtert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nn2c(F)ccc2c1=O
InChIInChI=1S/C19H27FN4O3/c1-12(2)11-23-16(21-24-14(17(23)25)8-9-15(24)20)13-7-6-10-22(13)18(26)27-19(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3/t13-/m0/s1
InChIKeyVXGOZIRFGBRIDN-ZDUSSCGKSA-N
MW378.45 g/mol
LogP3.36
Rot. Bonds3

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

tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118468943) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate
PubChem CID118468943
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Nametert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nn2c(F)ccc2c1=O
InChIInChI=1S/C19H27FN4O3/c1-12(2)11-23-16(21-24-14(17(23)25)8-9-15(24)20)13-7-6-10-22(13)18(26)27-19(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3/t13-/m0/s1
InChIKeyVXGOZIRFGBRIDN-ZDUSSCGKSA-N
XLogP3.36
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate (CID 118468943) is tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate is CC(C)Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nn2c(F)ccc2c1=O.
What is the InChIKey of tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VXGOZIRFGBRIDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27FN4O3/c1-12(2)11-23-16(21-24-14(17(23)25)8-9-15(24)20)13-7-6-10-22(13)18(26)27-19(3,4)5/h8-9,12-13H,6-7,10-11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118468943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).