4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid

C14H10ClFN2O5 — CID 90437752

IUPAC4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
SMILESCOc1cc(-c2nc(C(=O)O)c(Cl)c(N)c2F)cc2c1OCO2
InChIInChI=1S/C14H10ClFN2O5/c1-21-6-2-5(3-7-13(6)23-4-22-7)11-9(16)10(17)8(15)12(18-11)14(19)20/h2-3H,4H2,1H3,(H2,17,18)(H,19,20)
InChIKeyAWJFRORWXMNCOR-UHFFFAOYSA-N
MW340.69 g/mol
LogP2.56
Rot. Bonds3

About 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid

4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid (PubChem CID 90437752) has the molecular formula C14H10ClFN2O5 and a molecular weight of 340.69 g/mol. Its IUPAC name is 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
PubChem CID90437752
Molecular FormulaC14H10ClFN2O5
Molecular Weight340.69 g/mol
Exact Mass340.03
IUPAC Name4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
SMILESCOc1cc(-c2nc(C(=O)O)c(Cl)c(N)c2F)cc2c1OCO2
InChIInChI=1S/C14H10ClFN2O5/c1-21-6-2-5(3-7-13(6)23-4-22-7)11-9(16)10(17)8(15)12(18-11)14(19)20/h2-3H,4H2,1H3,(H2,17,18)(H,19,20)
InChIKeyAWJFRORWXMNCOR-UHFFFAOYSA-N
XLogP2.56
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-chloro-6-(2,3-dihydro-1-benzofuran-6-yl)-5-fluoropyridine-2-carboxylic acid
CID 90437830
4-amino-3-chloro-5-fluoro-6-(4-iodophenyl)pyridine-2-carboxylic acid
CID 78319096
4-amino-6-(4-carbamoylphenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
CID 137484739
5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117337654
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
CID 22677492
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
4-amino-3-chloro-6-(8,9-difluoro-2,4-dioxabicyclo[3.2.2]nona-1(8),5(9),6-trien-6-yl)pyridine-2-carboxylic acid
CID 22677304
4-amino-3-chloro-5-fluoro-6-(3-fluoro-4-trimethylsilylphenyl)pyridine-2-carboxylic acid;dichloropalladium;bis(triphenylphosphanium)
CID 90410575
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
4-amino-3-chloro-5-fluoro-6-[4-(2-oxoethenyl)phenyl]pyridine-2-carboxylic acid
CID 176525919
N-[2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]acetamide
CID 58712162
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid (CID 90437752) is 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid is COc1cc(-c2nc(C(=O)O)c(Cl)c(N)c2F)cc2c1OCO2.
What is the InChIKey of 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
The InChIKey is AWJFRORWXMNCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O5/c1-21-6-2-5(3-7-13(6)23-4-22-7)11-9(16)10(17)8(15)12(18-11)14(19)20/h2-3H,4H2,1H3,(H2,17,18)(H,19,20).
What are the key properties of 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid?
4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid has a molecular weight of 340.69 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 90437752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).