tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate

C21H22ClFN4O4 — CID 118433660

IUPACtert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H22ClFN4O4/c1-21(2,3)31-20(30)25-11-14(28)10-16(25)18-24-26-8-7-15(22)17(26)19(29)27(18)13-6-4-5-12(23)9-13/h4-9,14,16,28H,10-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyVYHXVCXHLKXERR-ZBFHGGJFSA-N
MW448.88 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 118433660) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID118433660
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Nametert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H22ClFN4O4/c1-21(2,3)31-20(30)25-11-14(28)10-16(25)18-24-26-8-7-15(22)17(26)19(29)27(18)13-6-4-5-12(23)9-13/h4-9,14,16,28H,10-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyVYHXVCXHLKXERR-ZBFHGGJFSA-N
XLogP3.32
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
CID 141506804
tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 90064270
(2S,4S)-tert-butyl 2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydro pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-cyanopyrrolidine-1-carboxylate
CID 118433645
Tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 118433659
(2S,4R)-tert-butyl 2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydro pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(tosyloxy)pyrrolidine-1-carboxylate
CID 118433663
tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 118446083
tert-Butyl (2S,4S)-2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 118446111
tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 118448983
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
tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate
CID 123707658
Tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
CID 123829595
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 118433660) is tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is VYHXVCXHLKXERR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-21(2,3)31-20(30)25-11-14(28)10-16(25)18-24-26-8-7-15(22)17(26)19(29)27(18)13-6-4-5-12(23)9-13/h4-9,14,16,28H,10-11H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 448.88 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118433660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).