3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

C27H25F2N7O3 — CID 134477783

About 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 134477783) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 134477783
• Molecular Formula: C27H25F2N7O3
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
• SMILES: CC(C)n1ncc2ccc(-c3noc(C4CCN(C(=O)CNC(=O)c5cccc(C#N)c5)CC4(F)F)n3)cc21
• InChI: InChI=1S/C27H25F2N7O3/c1-16(2)36-22-11-18(6-7-20(22)13-32-36)24-33-26(39-34-24)21-8-9-35(15-27(21,28)29)23(37)14-31-25(38)19-5-3-4-17(10-19)12-30/h3-7,10-11,13,16,21H,8-9,14-15H2,1-2H3,(H,31,38)
• InChIKey: OOCAWTWCQNQASB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 129.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (CID 134477783) is 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is CC(C)n1ncc2ccc(-c3noc(C4CCN(C(=O)CNC(=O)c5cccc(C#N)c5)CC4(F)F)n3)cc21.

What is the InChIKey of 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The InChIKey is OOCAWTWCQNQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-16(2)36-22-11-18(6-7-20(22)13-32-36)24-33-26(39-34-24)21-8-9-35(15-27(21,28)29)23(37)14-31-25(38)19-5-3-4-17(10-19)12-30/h3-7,10-11,13,16,21H,8-9,14-15H2,1-2H3,(H,31,38).

What are the key properties of 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 533.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-[3,3-difluoro-4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 134477783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).