2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid

C14H9BrFN3O2 — CID 107532911

IUPAC2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
SMILESN#Cc1ccc(NCc2cc(C(=O)O)ccn2)c(F)c1Br
InChIInChI=1S/C14H9BrFN3O2/c15-12-9(6-17)1-2-11(13(12)16)19-7-10-5-8(14(20)21)3-4-18-10/h1-5,19H,7H2,(H,20,21)
InChIKeyJDMCCIXKQLEQTB-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.17
Rot. Bonds4

About 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid

2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid (PubChem CID 107532911) has the molecular formula C14H9BrFN3O2 and a molecular weight of 350.15 g/mol. Its IUPAC name is 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
PubChem CID107532911
Molecular FormulaC14H9BrFN3O2
Molecular Weight350.15 g/mol
Exact Mass348.99
IUPAC Name2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
SMILESN#Cc1ccc(NCc2cc(C(=O)O)ccn2)c(F)c1Br
InChIInChI=1S/C14H9BrFN3O2/c15-12-9(6-17)1-2-11(13(12)16)19-7-10-5-8(14(20)21)3-4-18-10/h1-5,19H,7H2,(H,20,21)
InChIKeyJDMCCIXKQLEQTB-UHFFFAOYSA-N
XLogP3.17
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid (CID 107532911) is 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid is N#Cc1ccc(NCc2cc(C(=O)O)ccn2)c(F)c1Br.
What is the InChIKey of 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid?
The InChIKey is JDMCCIXKQLEQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O2/c15-12-9(6-17)1-2-11(13(12)16)19-7-10-5-8(14(20)21)3-4-18-10/h1-5,19H,7H2,(H,20,21).
What are the key properties of 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid?
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid has a molecular weight of 350.15 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 107532911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).