1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone

C24H31FN6O2 — CID 142718946

About 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone

1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 142718946) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone
• PubChem CID: 142718946
• Molecular Formula: C24H31FN6O2
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.25
• IUPAC Name: 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CNC2CC(c3nc(-n4nc(C(C)C)c5cccc(F)c54)no3)C2)CC1
• InChI: InChI=1S/C24H31FN6O2/c1-14(2)21-19-5-4-6-20(25)22(19)31(28-21)24-27-23(33-29-24)17-11-18(12-17)26-13-16-7-9-30(10-8-16)15(3)32/h4-6,14,16-18,26H,7-13H2,1-3H3
• InChIKey: XFYQAKHYWRZQEQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone (CID 142718946) is 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNC2CC(c3nc(-n4nc(C(C)C)c5cccc(F)c54)no3)C2)CC1.

What is the InChIKey of 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone?

The InChIKey is XFYQAKHYWRZQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-14(2)21-19-5-4-6-20(25)22(19)31(28-21)24-27-23(33-29-24)17-11-18(12-17)26-13-16-7-9-30(10-8-16)15(3)32/h4-6,14,16-18,26H,7-13H2,1-3H3.

What are the key properties of 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone?

1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[3-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]cyclobutyl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142718946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).