(2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C30H23ClF2N4O3 — CID 118323446

About (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323446) has the molecular formula C30H23ClF2N4O3 and a molecular weight of 560.99 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118323446
• Molecular Formula: C30H23ClF2N4O3
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.14
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cccc(C#N)c12
• InChI: InChI=1S/C30H23ClF2N4O3/c1-17(38)22-15-36(25-11-4-6-18(13-34)28(22)25)16-27(39)37-14-19(32)12-26(37)30(40)35-24-10-5-8-21(29(24)33)20-7-2-3-9-23(20)31/h2-11,15,19,26H,12,14,16H2,1H3,(H,35,40)/t19-,26+/m1/s1
• InChIKey: VRGBQGVIUIIVPH-BCHFMIIMSA-N
• XLogP: 5.75
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323446) is (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cccc(C#N)c12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is VRGBQGVIUIIVPH-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H23ClF2N4O3/c1-17(38)22-15-36(25-11-4-6-18(13-34)28(22)25)16-27(39)37-14-19(32)12-26(37)30(40)35-24-10-5-8-21(29(24)33)20-7-2-3-9-23(20)31/h2-11,15,19,26H,12,14,16H2,1H3,(H,35,40)/t19-,26+/m1/s1.

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

(2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 560.99 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-4-cyanoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).