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

C21H22F2N4O3 — CID 118480229

IUPACtert-butyl (2S,4S)-4-fluoro-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22F2N4O3/c1-21(2,3)30-20(29)25-12-13(22)11-16(25)18-24-26-10-9-15(23)17(26)19(28)27(18)14-7-5-4-6-8-14/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyRMJGQFLPQAFQBK-BBRMVZONSA-N
MW416.43 g/mol
LogP3.64
Rot. Bonds2

About 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

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 (PubChem CID 118480229) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
PubChem CID118480229
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22F2N4O3/c1-21(2,3)30-20(29)25-12-13(22)11-16(25)18-24-26-10-9-15(23)17(26)19(28)27(18)14-7-5-4-6-8-14/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyRMJGQFLPQAFQBK-BBRMVZONSA-N
XLogP3.64
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-benzyl-N-methyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514399
4-Methyl-2-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-1-one
CID 16017225
2-{2-[4-(2-fluorophenyl)piperazino]-2-oxoethyl}-4-methylpyrrolo[1,2-d][1,2,4]triazin-1(2H)-one
CID 16017243
N-(2,5-difluorophenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 16017273
N-(2-fluorophenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514437
2-(1-keto-4-methyl-pyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 24791773
2-[2-(2,3-Dihydro-1H-indol-1-YL)-2-oxoethyl]-4-ethyl-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-1-one
CID 22514517
tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
CID 141506804
N-(4-fluorophenyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514357
N-(2,4-difluorophenyl)-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
CID 22514430
N-(4-fluorophenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514438
2-{4-Methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 46271459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RMJGQFLPQAFQBK-BBRMVZONSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-21(2,3)30-20(29)25-12-13(22)11-16(25)18-24-26-10-9-15(23)17(26)19(28)27(18)14-7-5-4-6-8-14/h4-10,13,16H,11-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118480229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).