4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride

C22H31Cl2FN6O2 — CID 86711262

IUPAC4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride
SMILESCC(C)c1nn(-c2noc(C3(O)CCN(C4CCNCC4)CC3)n2)c2c(F)cccc12.Cl.Cl
InChIInChI=1S/C22H29FN6O2.2ClH/c1-14(2)18-16-4-3-5-17(23)19(16)29(26-18)21-25-20(31-27-21)22(30)8-12-28(13-9-22)15-6-10-24-11-7-15;;/h3-5,14-15,24,30H,6-13H2,1-2H3;2*1H
InChIKeyZSQHZJCQFXGICL-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.55
Rot. Bonds4

About 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride

4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride (PubChem CID 86711262) has the molecular formula C22H31Cl2FN6O2 and a molecular weight of 501.43 g/mol. Its IUPAC name is 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride
PubChem CID86711262
Molecular FormulaC22H31Cl2FN6O2
Molecular Weight501.43 g/mol
Exact Mass500.19
IUPAC Name4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride
SMILESCC(C)c1nn(-c2noc(C3(O)CCN(C4CCNCC4)CC3)n2)c2c(F)cccc12.Cl.Cl
InChIInChI=1S/C22H29FN6O2.2ClH/c1-14(2)18-16-4-3-5-17(23)19(16)29(26-18)21-25-20(31-27-21)22(30)8-12-28(13-9-22)15-6-10-24-11-7-15;;/h3-5,14-15,24,30H,6-13H2,1-2H3;2*1H
InChIKeyZSQHZJCQFXGICL-UHFFFAOYSA-N
XLogP3.55
TPSA92.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride?
The IUPAC name of 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride (CID 86711262) is 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride.
What is the SMILES notation for 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride?
The canonical SMILES for 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride is CC(C)c1nn(-c2noc(C3(O)CCN(C4CCNCC4)CC3)n2)c2c(F)cccc12.Cl.Cl.
What is the InChIKey of 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride?
The InChIKey is ZSQHZJCQFXGICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2.2ClH/c1-14(2)18-16-4-3-5-17(23)19(16)29(26-18)21-25-20(31-27-21)22(30)8-12-28(13-9-22)15-6-10-24-11-7-15;;/h3-5,14-15,24,30H,6-13H2,1-2H3;2*1H.
What are the key properties of 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride?
4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride has a molecular weight of 501.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-4-ylpiperidin-4-ol;dihydrochloride is sourced from PubChem (CID 86711262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).