2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide

C31H31FN4O4 — CID 25144663

About 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide

2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide (PubChem CID 25144663) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
• PubChem CID: 25144663
• Molecular Formula: C31H31FN4O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide
• SMILES: COc1ccc([C@@H]2CCC(C)(C)C(=O)N2CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)cc1F
• InChI: InChI=1S/C31H31FN4O4/c1-30(2)11-10-24(18-7-9-25(40-3)23(32)14-18)36(29(30)39)17-26(37)34-21-8-6-19-15-31(16-20(19)13-21)22-5-4-12-33-27(22)35-28(31)38/h4-9,12-14,24H,10-11,15-17H2,1-3H3,(H,34,37)(H,33,35,38)/t24-,31?/m0/s1
• InChIKey: ZIKUPCFOUXPFIH-ACXKHFGCSA-N
• XLogP: 4.55
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?

The IUPAC name of 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide (CID 25144663) is 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide.

What is the SMILES notation for 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?

The canonical SMILES for 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide is COc1ccc([C@@H]2CCC(C)(C)C(=O)N2CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)cc1F.

What is the InChIKey of 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?

The InChIKey is ZIKUPCFOUXPFIH-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-30(2)11-10-24(18-7-9-25(40-3)23(32)14-18)36(29(30)39)17-26(37)34-21-8-6-19-15-31(16-20(19)13-21)22-5-4-12-33-27(22)35-28(31)38/h4-9,12-14,24H,10-11,15-17H2,1-3H3,(H,34,37)(H,33,35,38)/t24-,31?/m0/s1.

What are the key properties of 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide?

2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide has a molecular weight of 542.61 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-6-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]-N-(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)acetamide is sourced from PubChem (CID 25144663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).