5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole

C21H27FN6O — CID 71112378

IUPAC5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole
SMILESCC(C)c1nn(-c2noc(C3CCN(CC4CNC4)CC3)n2)c2c(F)cccc12
InChIInChI=1S/C21H27FN6O/c1-13(2)18-16-4-3-5-17(22)19(16)28(25-18)21-24-20(29-26-21)15-6-8-27(9-7-15)12-14-10-23-11-14/h3-5,13-15,23H,6-12H2,1-2H3
InChIKeyDFWJHJVHTKGQKQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.07
Rot. Bonds5

About 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole

5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole (PubChem CID 71112378) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole
PubChem CID71112378
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole
SMILESCC(C)c1nn(-c2noc(C3CCN(CC4CNC4)CC3)n2)c2c(F)cccc12
InChIInChI=1S/C21H27FN6O/c1-13(2)18-16-4-3-5-17(22)19(16)28(25-18)21-24-20(29-26-21)15-6-8-27(9-7-15)12-14-10-23-11-14/h3-5,13-15,23H,6-12H2,1-2H3
InChIKeyDFWJHJVHTKGQKQ-UHFFFAOYSA-N
XLogP3.07
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole (CID 71112378) is 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole is CC(C)c1nn(-c2noc(C3CCN(CC4CNC4)CC3)n2)c2c(F)cccc12.
What is the InChIKey of 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole?
The InChIKey is DFWJHJVHTKGQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-13(2)18-16-4-3-5-17(22)19(16)28(25-18)21-24-20(29-26-21)15-6-8-27(9-7-15)12-14-10-23-11-14/h3-5,13-15,23H,6-12H2,1-2H3.
What are the key properties of 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole?
5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole has a molecular weight of 398.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 71112378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).