3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C17H18F3N5O3 — CID 71090117

IUPAC3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2noc(C3CCNCC3)n2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N5O.C2HF3O2/c1-10-12-4-2-3-5-13(12)20(18-10)15-17-14(21-19-15)11-6-8-16-9-7-11;3-2(4,5)1(6)7/h2-5,11,16H,6-9H2,1H3;(H,6,7)
InChIKeyFKJPHRGCIQXZEN-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.82
Rot. Bonds2

About 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 71090117) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID71090117
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Name3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2noc(C3CCNCC3)n2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N5O.C2HF3O2/c1-10-12-4-2-3-5-13(12)20(18-10)15-17-14(21-19-15)11-6-8-16-9-7-11;3-2(4,5)1(6)7/h2-5,11,16H,6-9H2,1H3;(H,6,7)
InChIKeyFKJPHRGCIQXZEN-UHFFFAOYSA-N
XLogP2.82
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 71090117) is 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1nn(-c2noc(C3CCNCC3)n2)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is FKJPHRGCIQXZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O.C2HF3O2/c1-10-12-4-2-3-5-13(12)20(18-10)15-17-14(21-19-15)11-6-8-16-9-7-11;3-2(4,5)1(6)7/h2-5,11,16H,6-9H2,1H3;(H,6,7).
What are the key properties of 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 397.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71090117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).