5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C17H18F3N5O3 — CID 166237342

IUPAC5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2cn[nH]c2cc1Cc1nc(C2CCCNC2)no1
InChIInChI=1S/C15H17N5O.C2HF3O2/c1-2-12(8-16-5-1)15-18-14(21-20-15)7-10-3-4-11-9-17-19-13(11)6-10;3-2(4,5)1(6)7/h3-4,6,9,12,16H,1-2,5,7-8H2,(H,17,19);(H,6,7)
InChIKeyCWSPTGJHHNRGIM-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.64
Rot. Bonds3

About 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 166237342) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID166237342
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Name5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2cn[nH]c2cc1Cc1nc(C2CCCNC2)no1
InChIInChI=1S/C15H17N5O.C2HF3O2/c1-2-12(8-16-5-1)15-18-14(21-20-15)7-10-3-4-11-9-17-19-13(11)6-10;3-2(4,5)1(6)7/h3-4,6,9,12,16H,1-2,5,7-8H2,(H,17,19);(H,6,7)
InChIKeyCWSPTGJHHNRGIM-UHFFFAOYSA-N
XLogP2.64
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 166237342) is 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2cn[nH]c2cc1Cc1nc(C2CCCNC2)no1.
What is the InChIKey of 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is CWSPTGJHHNRGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O.C2HF3O2/c1-2-12(8-16-5-1)15-18-14(21-20-15)7-10-3-4-11-9-17-19-13(11)6-10;3-2(4,5)1(6)7/h3-4,6,9,12,16H,1-2,5,7-8H2,(H,17,19);(H,6,7).
What are the key properties of 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 397.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indazol-6-ylmethyl)-3-piperidin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166237342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).