3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid

C22H20F6N4O6 — CID 155389481

IUPAC3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F.COc1nc(C(=O)O)c(N)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3.C8H7F3N2O3/c1-7-4-5-8(2)19(7)10-6-9(14(15,16)17)12(22-3)18-11(10)13(20)21;1-16-6-3(8(9,10)11)2-4(12)5(13-6)7(14)15/h4-6H,1-3H3,(H,20,21);2H,12H2,1H3,(H,14,15)
InChIKeyATBAIMNXPHKNBU-UHFFFAOYSA-N
MW550.41 g/mol
LogP4.60
Rot. Bonds5

About 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 155389481) has the molecular formula C22H20F6N4O6 and a molecular weight of 550.41 g/mol. Its IUPAC name is 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID155389481
Molecular FormulaC22H20F6N4O6
Molecular Weight550.41 g/mol
Exact Mass550.13
IUPAC Name3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F.COc1nc(C(=O)O)c(N)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O3.C8H7F3N2O3/c1-7-4-5-8(2)19(7)10-6-9(14(15,16)17)12(22-3)18-11(10)13(20)21;1-16-6-3(8(9,10)11)2-4(12)5(13-6)7(14)15/h4-6H,1-3H3,(H,20,21);2H,12H2,1H3,(H,14,15)
InChIKeyATBAIMNXPHKNBU-UHFFFAOYSA-N
XLogP4.60
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 155389481) is 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid is COc1nc(C(=O)O)c(-n2c(C)ccc2C)cc1C(F)(F)F.COc1nc(C(=O)O)c(N)cc1C(F)(F)F.
What is the InChIKey of 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is ATBAIMNXPHKNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3.C8H7F3N2O3/c1-7-4-5-8(2)19(7)10-6-9(14(15,16)17)12(22-3)18-11(10)13(20)21;1-16-6-3(8(9,10)11)2-4(12)5(13-6)7(14)15/h4-6H,1-3H3,(H,20,21);2H,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 550.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid;3-(2,5-dimethylpyrrol-1-yl)-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 155389481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).