5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride

C37H41ClF5N11O6 — CID 161437506

About 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride

5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 161437506) has the molecular formula C37H41ClF5N11O6 and a molecular weight of 866.25 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 161437506
• Molecular Formula: C37H41ClF5N11O6
• Molecular Weight: 866.25 g/mol
• Exact Mass: 865.28
• IUPAC Name: 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: CCc1nn(-c2noc(C3CN(C4CCN(C(=O)OC)CC4)C3)n2)c2cc(F)ccc12.CCc1nn(-c2noc(C3CNC3)n2)c2cc(F)ccc12.Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H25FN6O3.C14H14FN5O.C2HF3O2.ClH/c1-3-17-16-5-4-14(22)10-18(16)28(24-17)20-23-19(31-25-20)13-11-27(12-13)15-6-8-26(9-7-15)21(29)30-2;1-2-11-10-4-3-9(15)5-12(10)20(18-11)14-17-13(21-19-14)8-6-16-7-8;3-2(4,5)1(6)7;/h4-5,10,13,15H,3,6-9,11-12H2,1-2H3;3-5,8,16H,2,6-7H2,1H3;(H,6,7);1H
• InChIKey: WBILZDBVELFTMT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 195.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.25
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

The IUPAC name of 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride (CID 161437506) is 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride.

What is the SMILES notation for 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

The canonical SMILES for 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride is CCc1nn(-c2noc(C3CN(C4CCN(C(=O)OC)CC4)C3)n2)c2cc(F)ccc12.CCc1nn(-c2noc(C3CNC3)n2)c2cc(F)ccc12.Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is WBILZDBVELFTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3.C14H14FN5O.C2HF3O2.ClH/c1-3-17-16-5-4-14(22)10-18(16)28(24-17)20-23-19(31-25-20)13-11-27(12-13)15-6-8-26(9-7-15)21(29)30-2;1-2-11-10-4-3-9(15)5-12(10)20(18-11)14-17-13(21-19-14)8-6-16-7-8;3-2(4,5)1(6)7;/h4-5,10,13,15H,3,6-9,11-12H2,1-2H3;3-5,8,16H,2,6-7H2,1H3;(H,6,7);1H.

What are the key properties of 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride?

5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 866.25 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 161437506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).