methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C20H19F3N4O4 — CID 136950025

IUPACmethyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3ccc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C20H19F3N4O4/c1-19(2,3)18(30)24-11-5-6-12(13(8-11)20(21,22)23)15-25-16(28)14-7-10(17(29)31-4)9-27(14)26-15/h5-9H,1-4H3,(H,24,30)(H,25,26,28)
InChIKeyIOYXKZDPLIVGLN-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.48
Rot. Bonds3

About methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 136950025) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID136950025
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Namemethyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3ccc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C20H19F3N4O4/c1-19(2,3)18(30)24-11-5-6-12(13(8-11)20(21,22)23)15-25-16(28)14-7-10(17(29)31-4)9-27(14)26-15/h5-9H,1-4H3,(H,24,30)(H,25,26,28)
InChIKeyIOYXKZDPLIVGLN-UHFFFAOYSA-N
XLogP3.48
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 136950025) is methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cc2c(=O)[nH]c(-c3ccc(NC(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1.
What is the InChIKey of methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is IOYXKZDPLIVGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-19(2,3)18(30)24-11-5-6-12(13(8-11)20(21,22)23)15-25-16(28)14-7-10(17(29)31-4)9-27(14)26-15/h5-9H,1-4H3,(H,24,30)(H,25,26,28).
What are the key properties of methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 436.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 136950025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).