methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C25H16F6N4O4 — CID 87802068

IUPACmethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccn1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccn1
InChIInChI=1S/C13H9F3N2O2.C12H7F3N2O2/c1-20-12(19)8-5-6-10(13(14,15)16)18-11(8)9-4-2-3-7-17-9;13-12(14,15)9-5-4-7(11(18)19)10(17-9)8-3-1-2-6-16-8/h2-7H,1H3;1-6H,(H,18,19)
InChIKeyHYAIVOALLIKZOL-UHFFFAOYSA-N
MW550.42 g/mol
LogP5.81
Rot. Bonds4

About methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid

methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87802068) has the molecular formula C25H16F6N4O4 and a molecular weight of 550.42 g/mol. Its IUPAC name is methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87802068
Molecular FormulaC25H16F6N4O4
Molecular Weight550.42 g/mol
Exact Mass550.11
IUPAC Namemethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccn1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccn1
InChIInChI=1S/C13H9F3N2O2.C12H7F3N2O2/c1-20-12(19)8-5-6-10(13(14,15)16)18-11(8)9-4-2-3-7-17-9;13-12(14,15)9-5-4-7(11(18)19)10(17-9)8-3-1-2-6-16-8/h2-7H,1H3;1-6H,(H,18,19)
InChIKeyHYAIVOALLIKZOL-UHFFFAOYSA-N
XLogP5.81
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.42
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87802068) is methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid is COC(=O)c1ccc(C(F)(F)F)nc1-c1ccccn1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccccn1.
What is the InChIKey of methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is HYAIVOALLIKZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2.C12H7F3N2O2/c1-20-12(19)8-5-6-10(13(14,15)16)18-11(8)9-4-2-3-7-17-9;13-12(14,15)9-5-4-7(11(18)19)10(17-9)8-3-1-2-6-16-8/h2-7H,1H3;1-6H,(H,18,19).
What are the key properties of methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 550.42 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87802068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).