1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C32H26ClF5N4O4 — CID 123489032

About 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123489032) has the molecular formula C32H26ClF5N4O4 and a molecular weight of 661.03 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123489032
• Molecular Formula: C32H26ClF5N4O4
• Molecular Weight: 661.03 g/mol
• Exact Mass: 660.16
• IUPAC Name: 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)CC(F)(F)F)cc12
• InChI: InChI=1S/C32H26ClF5N4O4/c1-17(43)23-15-41(26-10-9-19(12-22(23)26)39-28(44)13-32(36,37)38)16-29(45)42-14-18(34)11-27(42)31(46)40-25-8-4-6-21(30(25)35)20-5-2-3-7-24(20)33/h2-10,12,15,18,27H,11,13-14,16H2,1H3,(H,39,44)(H,40,46)
• InChIKey: DCUVZTVZKHKAJJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.03
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 123489032) is 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)CC(F)(F)F)cc12.

What is the InChIKey of 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is DCUVZTVZKHKAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF5N4O4/c1-17(43)23-15-41(26-10-9-19(12-22(23)26)39-28(44)13-32(36,37)38)16-29(45)42-14-18(34)11-27(42)31(46)40-25-8-4-6-21(30(25)35)20-5-2-3-7-24(20)33/h2-10,12,15,18,27H,11,13-14,16H2,1H3,(H,39,44)(H,40,46).

What are the key properties of 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 661.03 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123489032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).