5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid

C22H19BrFN3O3 — CID 57399578

IUPAC5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1
InChIInChI=1S/C22H19BrFN3O3/c23-19-3-1-16(24)10-21(19)30-18-5-7-27(8-6-18)17-2-4-20(26-13-17)14-9-15(22(28)29)12-25-11-14/h1-4,9-13,18H,5-8H2,(H,28,29)
InChIKeyONJKSDCNRSWJLK-UHFFFAOYSA-N
MW472.31 g/mol
LogP4.79
Rot. Bonds5

About 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid

5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 57399578) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid
PubChem CID57399578
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC Name5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1
InChIInChI=1S/C22H19BrFN3O3/c23-19-3-1-16(24)10-21(19)30-18-5-7-27(8-6-18)17-2-4-20(26-13-17)14-9-15(22(28)29)12-25-11-14/h1-4,9-13,18H,5-8H2,(H,28,29)
InChIKeyONJKSDCNRSWJLK-UHFFFAOYSA-N
XLogP4.79
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid (CID 57399578) is 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1.
What is the InChIKey of 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is ONJKSDCNRSWJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c23-19-3-1-16(24)10-21(19)30-18-5-7-27(8-6-18)17-2-4-20(26-13-17)14-9-15(22(28)29)12-25-11-14/h1-4,9-13,18H,5-8H2,(H,28,29).
What are the key properties of 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid?
5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 472.31 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 57399578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).