2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

C25H24F3N5O5 — CID 162307552

IUPAC2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)n1ncc2cc(-c3nc(-c4ccc5c(c4)CCN(CC(=O)O)C5)no3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N5O3.C2HF3O2/c1-14(2)28-20-6-5-17(10-19(20)11-24-28)23-25-22(26-31-23)16-3-4-18-12-27(13-21(29)30)8-7-15(18)9-16;3-2(4,5)1(6)7/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyLIBADEDECQYBLA-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.41
Rot. Bonds5

About 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 162307552) has the molecular formula C25H24F3N5O5 and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID162307552
Molecular FormulaC25H24F3N5O5
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC Name2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)n1ncc2cc(-c3nc(-c4ccc5c(c4)CCN(CC(=O)O)C5)no3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N5O3.C2HF3O2/c1-14(2)28-20-6-5-17(10-19(20)11-24-28)23-25-22(26-31-23)16-3-4-18-12-27(13-21(29)30)8-7-15(18)9-16;3-2(4,5)1(6)7/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyLIBADEDECQYBLA-UHFFFAOYSA-N
XLogP4.41
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 162307552) is 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is CC(C)n1ncc2cc(-c3nc(-c4ccc5c(c4)CCN(CC(=O)O)C5)no3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LIBADEDECQYBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3.C2HF3O2/c1-14(2)28-20-6-5-17(10-19(20)11-24-28)23-25-22(26-31-23)16-3-4-18-12-27(13-21(29)30)8-7-15(18)9-16;3-2(4,5)1(6)7/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162307552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).