6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C17H17BrFN3O2 — CID 122057163

IUPAC6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(Cc3cc(Br)ccc3F)CC2)n1
InChIInChI=1S/C17H17BrFN3O2/c18-13-4-5-14(19)12(10-13)11-21-6-8-22(9-7-21)16-3-1-2-15(20-16)17(23)24/h1-5,10H,6-9,11H2,(H,23,24)
InChIKeyAKEIQVNNSULONI-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.00
Rot. Bonds4

About 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 122057163) has the molecular formula C17H17BrFN3O2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID122057163
Molecular FormulaC17H17BrFN3O2
Molecular Weight394.24 g/mol
Exact Mass393.05
IUPAC Name6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(Cc3cc(Br)ccc3F)CC2)n1
InChIInChI=1S/C17H17BrFN3O2/c18-13-4-5-14(19)12(10-13)11-21-6-8-22(9-7-21)16-3-1-2-15(20-16)17(23)24/h1-5,10H,6-9,11H2,(H,23,24)
InChIKeyAKEIQVNNSULONI-UHFFFAOYSA-N
XLogP3.00
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 122057163) is 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCN(Cc3cc(Br)ccc3F)CC2)n1.
What is the InChIKey of 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is AKEIQVNNSULONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O2/c18-13-4-5-14(19)12(10-13)11-21-6-8-22(9-7-21)16-3-1-2-15(20-16)17(23)24/h1-5,10H,6-9,11H2,(H,23,24).
What are the key properties of 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 394.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-bromo-2-fluorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122057163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).