4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid

C12H5BrClF3N2O2 — CID 90440347

IUPAC4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(Br)c(F)c2F)nc(C(=O)O)c1Cl
InChIInChI=1S/C12H5BrClF3N2O2/c13-4-2-1-3(6(15)7(4)16)10-8(17)9(18)5(14)11(19-10)12(20)21/h1-2H,(H2,18,19)(H,20,21)
InChIKeyZWMJQHJAUNULNT-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.86
Rot. Bonds2

About 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid

4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid (PubChem CID 90440347) has the molecular formula C12H5BrClF3N2O2 and a molecular weight of 381.54 g/mol. Its IUPAC name is 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
PubChem CID90440347
Molecular FormulaC12H5BrClF3N2O2
Molecular Weight381.54 g/mol
Exact Mass379.92
IUPAC Name4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid
SMILESNc1c(F)c(-c2ccc(Br)c(F)c2F)nc(C(=O)O)c1Cl
InChIInChI=1S/C12H5BrClF3N2O2/c13-4-2-1-3(6(15)7(4)16)10-8(17)9(18)5(14)11(19-10)12(20)21/h1-2H,(H2,18,19)(H,20,21)
InChIKeyZWMJQHJAUNULNT-UHFFFAOYSA-N
XLogP3.86
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid (CID 90440347) is 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid is Nc1c(F)c(-c2ccc(Br)c(F)c2F)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid?
The InChIKey is ZWMJQHJAUNULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClF3N2O2/c13-4-2-1-3(6(15)7(4)16)10-8(17)9(18)5(14)11(19-10)12(20)21/h1-2H,(H2,18,19)(H,20,21).
What are the key properties of 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid?
4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid has a molecular weight of 381.54 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-bromo-2,3-difluorophenyl)-3-chloro-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 90440347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).