2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C29H22F4N4O4 — CID 118958402

About 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118958402) has the molecular formula C29H22F4N4O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• PubChem CID: 118958402
• Molecular Formula: C29H22F4N4O4
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
• SMILES: C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(-c4cccc(C#N)n4)ccc32)C1=O)C(F)(F)F
• InChI: InChI=1S/C29H22F4N4O4/c1-17(29(31,32)33)36(15-18-5-8-21(30)9-6-18)25(38)16-37-26(39)28(41-27(37)40)12-11-19-13-20(7-10-23(19)28)24-4-2-3-22(14-34)35-24/h2-10,13,17H,11-12,15-16H2,1H3/t17-,28+/m0/s1
• InChIKey: VBJNKRNOCLFXOD-YMGMXPECSA-N
• XLogP: 4.86
• TPSA: 103.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The IUPAC name of 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118958402) is 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The canonical SMILES for 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)O[C@@]2(CCc3cc(-c4cccc(C#N)n4)ccc32)C1=O)C(F)(F)F.

What is the InChIKey of 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

The InChIKey is VBJNKRNOCLFXOD-YMGMXPECSA-N. The full InChI is InChI=1S/C29H22F4N4O4/c1-17(29(31,32)33)36(15-18-5-8-21(30)9-6-18)25(38)16-37-26(39)28(41-27(37)40)12-11-19-13-20(7-10-23(19)28)24-4-2-3-22(14-34)35-24/h2-10,13,17H,11-12,15-16H2,1H3/t17-,28+/m0/s1.

What are the key properties of 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?

2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 566.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-6-(6-cyano-2-pyridinyl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118958402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).