5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid

C14H12F3N3O4 — CID 167753052

IUPAC5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid
SMILESCn1cc(-c2cnc(OCC(F)(F)F)c(N)c2)cc(C(=O)O)c1=O
InChIInChI=1S/C14H12F3N3O4/c1-20-5-8(2-9(12(20)21)13(22)23)7-3-10(18)11(19-4-7)24-6-14(15,16)17/h2-5H,6,18H2,1H3,(H,22,23)
InChIKeyIMXQXBGBPHMZAF-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.67
Rot. Bonds4

About 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid

5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 167753052) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID167753052
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Name5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid
SMILESCn1cc(-c2cnc(OCC(F)(F)F)c(N)c2)cc(C(=O)O)c1=O
InChIInChI=1S/C14H12F3N3O4/c1-20-5-8(2-9(12(20)21)13(22)23)7-3-10(18)11(19-4-7)24-6-14(15,16)17/h2-5H,6,18H2,1H3,(H,22,23)
InChIKeyIMXQXBGBPHMZAF-UHFFFAOYSA-N
XLogP1.67
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid (CID 167753052) is 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid is Cn1cc(-c2cnc(OCC(F)(F)F)c(N)c2)cc(C(=O)O)c1=O.
What is the InChIKey of 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is IMXQXBGBPHMZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-20-5-8(2-9(12(20)21)13(22)23)7-3-10(18)11(19-4-7)24-6-14(15,16)17/h2-5H,6,18H2,1H3,(H,22,23).
What are the key properties of 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid?
5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 343.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 167753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).