4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid

C13H8F3IN2O3 — CID 71175280

IUPAC4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid
SMILESCOc1c(C(=O)O)nc(-c2cc(F)c(I)cc2F)c(F)c1N
InChIInChI=1S/C13H8F3IN2O3/c1-22-12-9(18)8(16)10(19-11(12)13(20)21)4-2-6(15)7(17)3-5(4)14/h2-3H,1H3,(H2,18,19)(H,20,21)
InChIKeySRCGFPRPVZGHFQ-UHFFFAOYSA-N
MW424.12 g/mol
LogP3.06
Rot. Bonds3

About 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid

4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid (PubChem CID 71175280) has the molecular formula C13H8F3IN2O3 and a molecular weight of 424.12 g/mol. Its IUPAC name is 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid
PubChem CID71175280
Molecular FormulaC13H8F3IN2O3
Molecular Weight424.12 g/mol
Exact Mass423.95
IUPAC Name4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid
SMILESCOc1c(C(=O)O)nc(-c2cc(F)c(I)cc2F)c(F)c1N
InChIInChI=1S/C13H8F3IN2O3/c1-22-12-9(18)8(16)10(19-11(12)13(20)21)4-2-6(15)7(17)3-5(4)14/h2-3H,1H3,(H2,18,19)(H,20,21)
InChIKeySRCGFPRPVZGHFQ-UHFFFAOYSA-N
XLogP3.06
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid?
The IUPAC name of 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid (CID 71175280) is 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid is COc1c(C(=O)O)nc(-c2cc(F)c(I)cc2F)c(F)c1N.
What is the InChIKey of 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid?
The InChIKey is SRCGFPRPVZGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3IN2O3/c1-22-12-9(18)8(16)10(19-11(12)13(20)21)4-2-6(15)7(17)3-5(4)14/h2-3H,1H3,(H2,18,19)(H,20,21).
What are the key properties of 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid?
4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid has a molecular weight of 424.12 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2,5-difluoro-4-iodophenyl)-5-fluoro-3-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 71175280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).