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

C19H17F3N4O4 — CID 141453407

IUPACmethyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3cnc(C(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C19H17F3N4O4/c1-18(2,3)14(27)12-6-11(19(20,21)22)10(7-23-12)15-24-16(28)13-5-9(17(29)30-4)8-26(13)25-15/h5-8H,1-4H3,(H,24,25,28)
InChIKeyDGNZRZMMXBPIKG-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.12
Rot. Bonds3

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

methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 141453407) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID141453407
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Namemethyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]c(-c3cnc(C(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1
InChIInChI=1S/C19H17F3N4O4/c1-18(2,3)14(27)12-6-11(19(20,21)22)10(7-23-12)15-24-16(28)13-5-9(17(29)30-4)8-26(13)25-15/h5-8H,1-4H3,(H,24,25,28)
InChIKeyDGNZRZMMXBPIKG-UHFFFAOYSA-N
XLogP3.12
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-[[4-(trifluoromethyl)pyridine-3-carbonyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 123690343
Methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)pyridin-3-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 130307302
methyl 2-[4-(2,2-dimethylpropanoylamino)-2-(trifluoromethyl)phenyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 136950025
methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)pyridin-3-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 137010662
2,2-dimethylpropanal;methyl 2-[6-(methylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 145674938
methyl 2-[6-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)pyridin-3-yl]-4-oxo-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 146606084
2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 150523829
methyl 2-[6-(methoxycarbonylamino)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156192443
ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365206
ethyl 2-(4-fluoro-3-methylphenyl)-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365220
ethyl 2-(3-fluoro-4-methylphenyl)-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365268
ethyl 5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 156365606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 141453407) is methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cc2c(=O)[nH]c(-c3cnc(C(=O)C(C)(C)C)cc3C(F)(F)F)nn2c1.
What is the InChIKey of methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is DGNZRZMMXBPIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-18(2,3)14(27)12-6-11(19(20,21)22)10(7-23-12)15-24-16(28)13-5-9(17(29)30-4)8-26(13)25-15/h5-8H,1-4H3,(H,24,25,28).
What are the key properties of methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 141453407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).