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

C18H15F3N4O4 — CID 150523829

IUPAC2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCC(C)(C)C(=O)c1cc(C(F)(F)F)c(-c2nn3cc(C(=O)O)cc3c(=O)[nH]2)cn1
InChIInChI=1S/C18H15F3N4O4/c1-17(2,3)13(26)11-5-10(18(19,20)21)9(6-22-11)14-23-15(27)12-4-8(16(28)29)7-25(12)24-14/h4-7H,1-3H3,(H,28,29)(H,23,24,27)
InChIKeyICJSRVYWRRFBOB-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.03
Rot. Bonds3

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

2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 150523829) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID150523829
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCC(C)(C)C(=O)c1cc(C(F)(F)F)c(-c2nn3cc(C(=O)O)cc3c(=O)[nH]2)cn1
InChIInChI=1S/C18H15F3N4O4/c1-17(2,3)13(26)11-5-10(18(19,20)21)9(6-22-11)14-23-15(27)12-4-8(16(28)29)7-25(12)24-14/h4-7H,1-3H3,(H,28,29)(H,23,24,27)
InChIKeyICJSRVYWRRFBOB-UHFFFAOYSA-N
XLogP3.03
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 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) is 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is CC(C)(C)C(=O)c1cc(C(F)(F)F)c(-c2nn3cc(C(=O)O)cc3c(=O)[nH]2)cn1.
What is the InChIKey of 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is ICJSRVYWRRFBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-17(2,3)13(26)11-5-10(18(19,20)21)9(6-22-11)14-23-15(27)12-4-8(16(28)29)7-25(12)24-14/h4-7H,1-3H3,(H,28,29)(H,23,24,27).
What are the key properties of 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 408.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-dimethylpropanoyl)-4-(trifluoromethyl)-3-pyridinyl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 150523829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).