4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

C27H20F6N4O6 — CID 160550923

IUPAC4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(-c2ccc(C(F)(F)F)nc2)cn1.COc1cc(C(=O)O)ncc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H11F3N2O3.C13H9F3N2O3/c1-21-11-5-10(13(20)22-2)18-7-9(11)8-3-4-12(19-6-8)14(15,16)17;1-21-10-4-9(12(19)20)17-6-8(10)7-2-3-11(18-5-7)13(14,15)16/h3-7H,1-2H3;2-6H,1H3,(H,19,20)
InChIKeyQYBDORUWRSAPMC-UHFFFAOYSA-N
MW610.47 g/mol
LogP5.83
Rot. Bonds6

About 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate

4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 160550923) has the molecular formula C27H20F6N4O6 and a molecular weight of 610.47 g/mol. Its IUPAC name is 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
PubChem CID160550923
Molecular FormulaC27H20F6N4O6
Molecular Weight610.47 g/mol
Exact Mass610.13
IUPAC Name4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(-c2ccc(C(F)(F)F)nc2)cn1.COc1cc(C(=O)O)ncc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H11F3N2O3.C13H9F3N2O3/c1-21-11-5-10(13(20)22-2)18-7-9(11)8-3-4-12(19-6-8)14(15,16)17;1-21-10-4-9(12(19)20)17-6-8(10)7-2-3-11(18-5-7)13(14,15)16/h3-7H,1-2H3;2-6H,1H3,(H,19,20)
InChIKeyQYBDORUWRSAPMC-UHFFFAOYSA-N
XLogP5.83
TPSA133.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(6-Methoxyquinolin-4-yl)picolinic acid
CID 137654088
4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyridine-2-carboxylic Acid
CID 11348913
5-(4-(Trifluoromethoxy)phenyl)picolinic acid
CID 53211478
6-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862056
6-[2-[2-[(2-Fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862159
6-[2-[2-[(4-Fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862199
6-[2-[5-(Trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862375
6-[2-[5-(Trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862435
6-[2-[2-[(2,6-Difluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862541
6-[2-[5-(Trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862665
6-[2-[2-Phenylmethoxy-5-(trifluoromethyl)pyridin-3-yl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862666
2-[3-(1,1-Difluoroethyl)phenyl]-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
CID 58349246

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate (CID 160550923) is 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is COC(=O)c1cc(OC)c(-c2ccc(C(F)(F)F)nc2)cn1.COc1cc(C(=O)O)ncc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
The InChIKey is QYBDORUWRSAPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3.C13H9F3N2O3/c1-21-11-5-10(13(20)22-2)18-7-9(11)8-3-4-12(19-6-8)14(15,16)17;1-21-10-4-9(12(19)20)17-6-8(10)7-2-3-11(18-5-7)13(14,15)16/h3-7H,1-2H3;2-6H,1H3,(H,19,20).
What are the key properties of 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate?
4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate has a molecular weight of 610.47 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 160550923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).