6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid

C16H16BrF2N3O2 — CID 169240707

IUPAC6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid
SMILESCN1CCC(Nc2c(C(=O)O)cnc3ccc(Br)cc23)C(F)(F)C1
InChIInChI=1S/C16H16BrF2N3O2/c1-22-5-4-13(16(18,19)8-22)21-14-10-6-9(17)2-3-12(10)20-7-11(14)15(23)24/h2-3,6-7,13H,4-5,8H2,1H3,(H,20,21)(H,23,24)
InChIKeyCCAGQIWIUNZGNV-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.45
Rot. Bonds3

About 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid

6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid (PubChem CID 169240707) has the molecular formula C16H16BrF2N3O2 and a molecular weight of 400.22 g/mol. Its IUPAC name is 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid
PubChem CID169240707
Molecular FormulaC16H16BrF2N3O2
Molecular Weight400.22 g/mol
Exact Mass399.04
IUPAC Name6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid
SMILESCN1CCC(Nc2c(C(=O)O)cnc3ccc(Br)cc23)C(F)(F)C1
InChIInChI=1S/C16H16BrF2N3O2/c1-22-5-4-13(16(18,19)8-22)21-14-10-6-9(17)2-3-12(10)20-7-11(14)15(23)24/h2-3,6-7,13H,4-5,8H2,1H3,(H,20,21)(H,23,24)
InChIKeyCCAGQIWIUNZGNV-UHFFFAOYSA-N
XLogP3.45
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid (CID 169240707) is 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid is CN1CCC(Nc2c(C(=O)O)cnc3ccc(Br)cc23)C(F)(F)C1.
What is the InChIKey of 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid?
The InChIKey is CCAGQIWIUNZGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3O2/c1-22-5-4-13(16(18,19)8-22)21-14-10-6-9(17)2-3-12(10)20-7-11(14)15(23)24/h2-3,6-7,13H,4-5,8H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid?
6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid has a molecular weight of 400.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 169240707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).