tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate

C21H21F3N4O3 — CID 118480234

IUPACtert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H21F3N4O3/c1-20(2,3)31-19(30)26-11-10-15(26)17-25-27-12-9-14(21(22,23)24)16(27)18(29)28(17)13-7-5-4-6-8-13/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyNLHCUXBJTJBBPN-HNNXBMFYSA-N
MW434.42 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate

tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate (PubChem CID 118480234) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
PubChem CID118480234
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Nametert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H21F3N4O3/c1-20(2,3)31-19(30)26-11-10-15(26)17-25-27-12-9-14(21(22,23)24)16(27)18(29)28(17)13-7-5-4-6-8-13/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyNLHCUXBJTJBBPN-HNNXBMFYSA-N
XLogP4.19
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.19
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-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate (CID 118480234) is tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
The InChIKey is NLHCUXBJTJBBPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-20(2,3)31-19(30)26-11-10-15(26)17-25-27-12-9-14(21(22,23)24)16(27)18(29)28(17)13-7-5-4-6-8-13/h4-9,12,15H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate has a molecular weight of 434.42 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118480234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).