7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid

C22H21BrF3N9O4 — CID 66725511

IUPAC7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCc3noc(-c4cccnc4)n3)nnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20BrN9O2.C2HF3O2/c1-2-3-4-10-29-16-15(24-19(21)25-16)18(31)30-14(26-27-20(29)30)8-7-13-23-17(32-28-13)12-6-5-9-22-11-12;3-2(4,5)1(6)7/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,24,25);(H,6,7)
InChIKeyNCJHSWLOFQFNIH-UHFFFAOYSA-N
MW612.37 g/mol
LogP3.58
Rot. Bonds8

About 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid

7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 66725511) has the molecular formula C22H21BrF3N9O4 and a molecular weight of 612.37 g/mol. Its IUPAC name is 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
PubChem CID66725511
Molecular FormulaC22H21BrF3N9O4
Molecular Weight612.37 g/mol
Exact Mass611.09
IUPAC Name7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCc3noc(-c4cccnc4)n3)nnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20BrN9O2.C2HF3O2/c1-2-3-4-10-29-16-15(24-19(21)25-16)18(31)30-14(26-27-20(29)30)8-7-13-23-17(32-28-13)12-6-5-9-22-11-12;3-2(4,5)1(6)7/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,24,25);(H,6,7)
InChIKeyNCJHSWLOFQFNIH-UHFFFAOYSA-N
XLogP3.58
TPSA169.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid (CID 66725511) is 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCc3noc(-c4cccnc4)n3)nnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is NCJHSWLOFQFNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN9O2.C2HF3O2/c1-2-3-4-10-29-16-15(24-19(21)25-16)18(31)30-14(26-27-20(29)30)8-7-13-23-17(32-28-13)12-6-5-9-22-11-12;3-2(4,5)1(6)7/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,24,25);(H,6,7).
What are the key properties of 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?
7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 612.37 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-pentyl-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66725511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).