5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid

C26H28FN3O6S — CID 175421699

About 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid

5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 175421699) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 175421699
• Molecular Formula: C26H28FN3O6S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.17
• IUPAC Name: 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc3c(c2)CN(C(=O)O)C3)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H28FN3O6S/c1-26(2,3)36-25(33)28(4)13-17-11-23(21-7-5-6-8-22(21)27)30(14-17)37(34,35)20-10-9-18-15-29(24(31)32)16-19(18)12-20/h5-12,14H,13,15-16H2,1-4H3,(H,31,32)
• InChIKey: JXWXUAPCOHLHOC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid (CID 175421699) is 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc3c(c2)CN(C(=O)O)C3)c1)C(=O)OC(C)(C)C.

What is the InChIKey of 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is JXWXUAPCOHLHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6S/c1-26(2,3)36-25(33)28(4)13-17-11-23(21-7-5-6-8-22(21)27)30(14-17)37(34,35)20-10-9-18-15-29(24(31)32)16-19(18)12-20/h5-12,14H,13,15-16H2,1-4H3,(H,31,32).

What are the key properties of 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid?

5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 175421699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).