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

C21H21ClF2N4O3 — CID 118446111

IUPACtert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H21ClF2N4O3/c1-21(2,3)31-20(30)26-11-13(24)10-16(26)18-25-27-8-7-15(22)17(27)19(29)28(18)14-6-4-5-12(23)9-14/h4-9,13,16H,10-11H2,1-3H3/t13-,16-/m0/s1
InChIKeyWFACJOQBCSMXFT-BBRMVZONSA-N
MW450.87 g/mol
LogP4.30
Rot. Bonds2

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

tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118446111) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118446111
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC Nametert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C21H21ClF2N4O3/c1-21(2,3)31-20(30)26-11-13(24)10-16(26)18-25-27-8-7-15(22)17(27)19(29)28(18)14-6-4-5-12(23)9-14/h4-9,13,16H,10-11H2,1-3H3/t13-,16-/m0/s1
InChIKeyWFACJOQBCSMXFT-BBRMVZONSA-N
XLogP4.30
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 118446111) is tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is WFACJOQBCSMXFT-BBRMVZONSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3/c1-21(2,3)31-20(30)26-11-13(24)10-16(26)18-25-27-8-7-15(22)17(27)19(29)28(18)14-6-4-5-12(23)9-14/h4-9,13,16H,10-11H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 450.87 g/mol, XLogP of 4.30, 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)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118446111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).