3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

C42H51F5N10O5 — CID 157328805

About 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 157328805) has the molecular formula C42H51F5N10O5 and a molecular weight of 870.92 g/mol. Its IUPAC name is 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 157328805
• Molecular Formula: C42H51F5N10O5
• Molecular Weight: 870.92 g/mol
• Exact Mass: 870.40
• IUPAC Name: 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1nn(-c2noc(C3CCN([C@H]4CCCC[C@@H]4O)CC3)n2)c2c(F)cccc12.CC(C)c1nn(-c2noc(C3CCNCC3)n2)c2c(F)cccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30FN5O2.C17H20FN5O.C2HF3O2/c1-14(2)20-16-6-5-7-17(24)21(16)29(26-20)23-25-22(31-27-23)15-10-12-28(13-11-15)18-8-3-4-9-19(18)30;1-10(2)14-12-4-3-5-13(18)15(12)23(21-14)17-20-16(24-22-17)11-6-8-19-9-7-11;3-2(4,5)1(6)7/h5-7,14-15,18-19,30H,3-4,8-13H2,1-2H3;3-5,10-11,19H,6-9H2,1-2H3;(H,6,7)/t18-,19-;;/m0../s1
• InChIKey: SLFULOPKCOXQOO-JYRWABTFSA-N
• XLogP: 7.93
• TPSA: 186.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.92
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (CID 157328805) is 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is CC(C)c1nn(-c2noc(C3CCN([C@H]4CCCC[C@@H]4O)CC3)n2)c2c(F)cccc12.CC(C)c1nn(-c2noc(C3CCNCC3)n2)c2c(F)cccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is SLFULOPKCOXQOO-JYRWABTFSA-N. The full InChI is InChI=1S/C23H30FN5O2.C17H20FN5O.C2HF3O2/c1-14(2)20-16-6-5-7-17(24)21(16)29(26-20)23-25-22(31-27-23)15-10-12-28(13-11-15)18-8-3-4-9-19(18)30;1-10(2)14-12-4-3-5-13(18)15(12)23(21-14)17-20-16(24-22-17)11-6-8-19-9-7-11;3-2(4,5)1(6)7/h5-7,14-15,18-19,30H,3-4,8-13H2,1-2H3;3-5,10-11,19H,6-9H2,1-2H3;(H,6,7)/t18-,19-;;/m0../s1.

What are the key properties of 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?

3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 870.92 g/mol, XLogP of 7.93, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-fluoro-3-propan-2-ylindazol-1-yl)-5-piperidin-4-yl-1,2,4-oxadiazole;trans-(1S,2S)-2-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157328805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).