5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid

C22H19BrFN3O3 — CID 24771823

IUPAC5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIInChI=1S/C22H19BrFN3O3/c23-19-3-2-17(24)10-20(19)30-18-5-7-27(8-6-18)21-4-1-14(13-26-21)15-9-16(22(28)29)12-25-11-15/h1-4,9-13,18H,5-8H2,(H,28,29)
InChIKeySTTTWRHBLPZGHA-UHFFFAOYSA-N
MW472.31 g/mol
LogP4.79
Rot. Bonds5

About 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid

5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 24771823) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID24771823
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC Name5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIInChI=1S/C22H19BrFN3O3/c23-19-3-2-17(24)10-20(19)30-18-5-7-27(8-6-18)21-4-1-14(13-26-21)15-9-16(22(28)29)12-25-11-15/h1-4,9-13,18H,5-8H2,(H,28,29)
InChIKeySTTTWRHBLPZGHA-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-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid (CID 24771823) is 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1.
What is the InChIKey of 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is STTTWRHBLPZGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c23-19-3-2-17(24)10-20(19)30-18-5-7-27(8-6-18)21-4-1-14(13-26-21)15-9-16(22(28)29)12-25-11-15/h1-4,9-13,18H,5-8H2,(H,28,29).
What are the key properties of 5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid?
5-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-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-[6-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 24771823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).