3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide

C26H32FN5O4 — CID 175624154

About 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide

3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide (PubChem CID 175624154) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide
• PubChem CID: 175624154
• Molecular Formula: C26H32FN5O4
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide
• SMILES: CCNC(=O)CCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(C)(F)C[C@H]3C#N)NC1=O)C2
• InChI: InChI=1S/C26H32FN5O4/c1-3-29-22(33)8-7-16-5-4-6-17-13-31(14-20(16)17)23(34)10-18-9-21(30-24(18)35)25(36)32-15-26(2,27)11-19(32)12-28/h4-6,18-19,21H,3,7-11,13-15H2,1-2H3,(H,29,33)(H,30,35)/t18-,19-,21-,26?/m0/s1
• InChIKey: BDICXJJVXFKUQZ-DOFSCDPTSA-N
• XLogP: 1.34
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide?

The IUPAC name of 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide (CID 175624154) is 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide.

What is the SMILES notation for 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide?

The canonical SMILES for 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide is CCNC(=O)CCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(C)(F)C[C@H]3C#N)NC1=O)C2.

What is the InChIKey of 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide?

The InChIKey is BDICXJJVXFKUQZ-DOFSCDPTSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-3-29-22(33)8-7-16-5-4-6-17-13-31(14-20(16)17)23(34)10-18-9-21(30-24(18)35)25(36)32-15-26(2,27)11-19(32)12-28/h4-6,18-19,21H,3,7-11,13-15H2,1-2H3,(H,29,33)(H,30,35)/t18-,19-,21-,26?/m0/s1.

What are the key properties of 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide?

3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide has a molecular weight of 497.57 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide is sourced from PubChem (CID 175624154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).