3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid

C13H8F2N2O4 — CID 105062546

IUPAC3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H8F2N2O4/c14-13(15)20-10-2-1-7(5-11(10)21-13)17-9-6-16-4-3-8(9)12(18)19/h1-6,17H,(H,18,19)
InChIKeyGGHGURQEWADKGB-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.84
Rot. Bonds3

About 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid (PubChem CID 105062546) has the molecular formula C13H8F2N2O4 and a molecular weight of 294.21 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid
PubChem CID105062546
Molecular FormulaC13H8F2N2O4
Molecular Weight294.21 g/mol
Exact Mass294.05
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H8F2N2O4/c14-13(15)20-10-2-1-7(5-11(10)21-13)17-9-6-16-4-3-8(9)12(18)19/h1-6,17H,(H,18,19)
InChIKeyGGHGURQEWADKGB-UHFFFAOYSA-N
XLogP2.84
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-methyl-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062675
3-(2,6-dibromoanilino)pyridine-4-carboxylic acid
CID 107600894
[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-1-methylpyrazol-5-yl]carbamic acid
CID 69107534
2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
CID 25331541
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
4-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 18204016
3-(4-fluoro-2-methylanilino)pyridine-4-carboxylic acid
CID 105062559
4-(3,4-dimethylanilino)pyridine-3-carboxylic acid
CID 81233469
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
3-[2-fluoro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062709

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid (CID 105062546) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid?
The InChIKey is GGHGURQEWADKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O4/c14-13(15)20-10-2-1-7(5-11(10)21-13)17-9-6-16-4-3-8(9)12(18)19/h1-6,17H,(H,18,19).
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid?
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid has a molecular weight of 294.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 105062546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).