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

C18H20F3N5O3 — CID 71089468

IUPAC3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCc1nn(-c2noc(C3CCNCC3)n2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O.C2HF3O2/c1-2-13-12-5-3-4-6-14(12)21(19-13)16-18-15(22-20-16)11-7-9-17-10-8-11;3-2(4,5)1(6)7/h3-6,11,17H,2,7-10H2,1H3;(H,6,7)
InChIKeyAYJRHTMKRIWYPL-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.07
Rot. Bonds3

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

3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 71089468) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID71089468
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCc1nn(-c2noc(C3CCNCC3)n2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O.C2HF3O2/c1-2-13-12-5-3-4-6-14(12)21(19-13)16-18-15(22-20-16)11-7-9-17-10-8-11;3-2(4,5)1(6)7/h3-6,11,17H,2,7-10H2,1H3;(H,6,7)
InChIKeyAYJRHTMKRIWYPL-UHFFFAOYSA-N
XLogP3.07
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-5,5-dimethyl-2-[3-(3,3,3-trifluoropropyl)-1H-indazol-1-YL]-5,7-dihydro-6H-pyrrolo[2,3-D]pyrimidin-6-one
CID 46221905
3-(1-Propan-2-ylindazol-3-yl)-5-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazole
CID 171346861
4-amino-5,5-dimethyl-2-[1-(3,3,3-trifluoropropyl)indazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46221505
4-amino-5,5-dimethyl-2-[3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46221710
4-amino-2-[5-fluoro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46221711
4-amino-2-[5-fluoro-3-(3,3,3-trifluoropropyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223010
4-amino-2-[5-fluoro-3-(4,4,4-trifluorobutyl)indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 67413585
3-(3-Ethyl-6-fluoroindazol-1-yl)-5-[1-[2-(oxolan-2-yl)ethyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 71089466
3-ethyl-7-fluoro-1-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-indazole trifluoroacetate
CID 71089470
3-(3-Ethyl-7-fluoroindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 71089471
1-[4-[[4-[3-(3-Ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone
CID 71089473
4-[3-(7-Fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-ol
CID 71089497

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 71089468) is 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CCc1nn(-c2noc(C3CCNCC3)n2)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is AYJRHTMKRIWYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O.C2HF3O2/c1-2-13-12-5-3-4-6-14(12)21(19-13)16-18-15(22-20-16)11-7-9-17-10-8-11;3-2(4,5)1(6)7/h3-6,11,17H,2,7-10H2,1H3;(H,6,7).
What are the key properties of 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 411.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71089468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).