2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid

C24H29FN6O4 — CID 71112508

About 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid

2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid (PubChem CID 71112508) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid
• PubChem CID: 71112508
• Molecular Formula: C24H29FN6O4
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.22
• IUPAC Name: 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid
• SMILES: CC(C)c1nn(-c2noc(C3CCN(C4CCN(C(=O)C(=O)O)CC4)CC3)n2)c2c(F)cccc12
• InChI: InChI=1S/C24H29FN6O4/c1-14(2)19-17-4-3-5-18(25)20(17)31(27-19)24-26-21(35-28-24)15-6-10-29(11-7-15)16-8-12-30(13-9-16)22(32)23(33)34/h3-5,14-16H,6-13H2,1-2H3,(H,33,34)
• InChIKey: XJQVNWWBCANYLW-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid (CID 71112508) is 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid.

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

The canonical SMILES for 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid is CC(C)c1nn(-c2noc(C3CCN(C4CCN(C(=O)C(=O)O)CC4)CC3)n2)c2c(F)cccc12.

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

The InChIKey is XJQVNWWBCANYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-14(2)19-17-4-3-5-18(25)20(17)31(27-19)24-26-21(35-28-24)15-6-10-29(11-7-15)16-8-12-30(13-9-16)22(32)23(33)34/h3-5,14-16H,6-13H2,1-2H3,(H,33,34).

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

2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 484.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(7-fluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 71112508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).