(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C28H23ClF2N6O3 — CID 144912575

About (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 144912575) has the molecular formula C28H23ClF2N6O3 and a molecular weight of 564.98 g/mol. Its IUPAC name is (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 144912575
• Molecular Formula: C28H23ClF2N6O3
• Molecular Weight: 564.98 g/mol
• Exact Mass: 564.15
• IUPAC Name: (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\C(N)=O)c1cccc(C#N)c1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
• InChI: InChI=1S/C28H23ClF2N6O3/c29-20-9-2-1-6-17(20)18-7-4-10-21(24(18)31)36-28(40)22-11-16(30)14-37(22)23(38)13-35-26-15(12-32)5-3-8-19(26)25(33)27(34)39/h1-10,16,22,33,35H,11,13-14H2,(H2,34,39)(H,36,40)/b33-25-/t16-,22+/m1/s1
• InChIKey: LVTKJIAFTQHDJJ-XPTXMUKUSA-N
• XLogP: 3.86
• TPSA: 152.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.98
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 144912575) is (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1cccc(C#N)c1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.

What is the InChIKey of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is LVTKJIAFTQHDJJ-XPTXMUKUSA-N. The full InChI is InChI=1S/C28H23ClF2N6O3/c29-20-9-2-1-6-17(20)18-7-4-10-21(24(18)31)36-28(40)22-11-16(30)14-37(22)23(38)13-35-26-15(12-32)5-3-8-19(26)25(33)27(34)39/h1-10,16,22,33,35H,11,13-14H2,(H2,34,39)(H,36,40)/b33-25-/t16-,22+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 564.98 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-6-cyanoanilino]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 144912575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).