5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid

C13H9Cl2FN2O3 — CID 118412545

IUPAC5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid
SMILESCOc1ccc(Nc2c(C(=O)O)cnc(Cl)c2Cl)cc1F
InChIInChI=1S/C13H9Cl2FN2O3/c1-21-9-3-2-6(4-8(9)16)18-11-7(13(19)20)5-17-12(15)10(11)14/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyOCZMMFBXYNHZTQ-UHFFFAOYSA-N
MW331.13 g/mol
LogP3.98
Rot. Bonds4

About 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid

5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid (PubChem CID 118412545) has the molecular formula C13H9Cl2FN2O3 and a molecular weight of 331.13 g/mol. Its IUPAC name is 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid
PubChem CID118412545
Molecular FormulaC13H9Cl2FN2O3
Molecular Weight331.13 g/mol
Exact Mass330.00
IUPAC Name5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid
SMILESCOc1ccc(Nc2c(C(=O)O)cnc(Cl)c2Cl)cc1F
InChIInChI=1S/C13H9Cl2FN2O3/c1-21-9-3-2-6(4-8(9)16)18-11-7(13(19)20)5-17-12(15)10(11)14/h2-5H,1H3,(H,17,18)(H,19,20)
InChIKeyOCZMMFBXYNHZTQ-UHFFFAOYSA-N
XLogP3.98
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 840301
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CID 1483269
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CID 21878295
CID 21878295
CID 633393
CID 633393
CID 18419424
CID 18419424
CID 4796287
CID 4796287
CID 1044255
CID 1044255
CID 772358
CID 772358
CID 27023144
CID 27023144
CID 8194648
CID 8194648
CID 21878280
CID 21878280
CID 25176736
CID 25176736

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid?
The IUPAC name of 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid (CID 118412545) is 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid is COc1ccc(Nc2c(C(=O)O)cnc(Cl)c2Cl)cc1F.
What is the InChIKey of 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid?
The InChIKey is OCZMMFBXYNHZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O3/c1-21-9-3-2-6(4-8(9)16)18-11-7(13(19)20)5-17-12(15)10(11)14/h2-5H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid?
5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid has a molecular weight of 331.13 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-4-(3-fluoro-4-methoxyanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 118412545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).