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

C16H19ClF2N4O3 — CID 118468914

IUPACtert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1CC(F)F
InChIInChI=1S/C16H19ClF2N4O3/c1-16(2,3)26-15(25)21-6-5-10(21)13-20-23-7-4-9(17)12(23)14(24)22(13)8-11(18)19/h4,7,10-11H,5-6,8H2,1-3H3/t10-/m0/s1
InChIKeyYKTZIWUHRFDLHN-JTQLQIEISA-N
MW388.80 g/mol
LogP3.10
Rot. Bonds3

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

tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate (PubChem CID 118468914) has the molecular formula C16H19ClF2N4O3 and a molecular weight of 388.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
PubChem CID118468914
Molecular FormulaC16H19ClF2N4O3
Molecular Weight388.80 g/mol
Exact Mass388.11
IUPAC Nametert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1CC(F)F
InChIInChI=1S/C16H19ClF2N4O3/c1-16(2,3)26-15(25)21-6-5-10(21)13-20-23-7-4-9(17)12(23)14(24)22(13)8-11(18)19/h4,7,10-11H,5-6,8H2,1-3H3/t10-/m0/s1
InChIKeyYKTZIWUHRFDLHN-JTQLQIEISA-N
XLogP3.10
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.10
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-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate (CID 118468914) is tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1CC(F)F.
What is the InChIKey of tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
The InChIKey is YKTZIWUHRFDLHN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClF2N4O3/c1-16(2,3)26-15(25)21-6-5-10(21)13-20-23-7-4-9(17)12(23)14(24)22(13)8-11(18)19/h4,7,10-11H,5-6,8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate has a molecular weight of 388.80 g/mol, XLogP of 3.10, 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-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118468914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).