2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid

C17H16BrFN6O3 — CID 25204790

IUPAC2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cn1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2n1
InChIInChI=1S/C17H16BrFN6O3/c18-12-2-1-10(19)7-14(12)28-11-3-5-24(6-4-11)17-20-8-13-16(21-17)23-25(22-13)9-15(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
InChIKeyAECAEQOPSUNKHZ-UHFFFAOYSA-N
MW451.26 g/mol
LogP2.26
Rot. Bonds5

About 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid

2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid (PubChem CID 25204790) has the molecular formula C17H16BrFN6O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
PubChem CID25204790
Molecular FormulaC17H16BrFN6O3
Molecular Weight451.26 g/mol
Exact Mass450.05
IUPAC Name2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cn1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2n1
InChIInChI=1S/C17H16BrFN6O3/c18-12-2-1-10(19)7-14(12)28-11-3-5-24(6-4-11)17-20-8-13-16(21-17)23-25(22-13)9-15(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
InChIKeyAECAEQOPSUNKHZ-UHFFFAOYSA-N
XLogP2.26
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid with MolForge

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Related Compounds

5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid
CID 67534262
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 59738186
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 66696800
2-[3-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]butanoic acid
CID 66696824
2-[5-[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,3-oxazol-4-yl]tetrazol-1-yl]acetic acid
CID 71089126
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563
ethyl 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2,4-oxadiazol-3-yl]tetrazol-2-yl]acetate
CID 90967015
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
CID 56671917
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid;2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
CID 159447810
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
CID 175263110
5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 135876090

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid (CID 25204790) is 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid is O=C(O)Cn1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2n1.
What is the InChIKey of 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid?
The InChIKey is AECAEQOPSUNKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN6O3/c18-12-2-1-10(19)7-14(12)28-11-3-5-24(6-4-11)17-20-8-13-16(21-17)23-25(22-13)9-15(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27).
What are the key properties of 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid?
2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid has a molecular weight of 451.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 25204790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).