(2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid

C26H20F2N2O3 — CID 67261519

About (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67261519) has the molecular formula C26H20F2N2O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 67261519
• Molecular Formula: C26H20F2N2O3
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.14
• IUPAC Name: (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccc(C#N)cc1-c1ccc(C(=O)N2[C@@H](c3cccc(F)c3F)CC[C@H]2C(=O)O)cc1
• InChI: InChI=1S/C26H20F2N2O3/c1-15-5-6-16(14-29)13-20(15)17-7-9-18(10-8-17)25(31)30-22(11-12-23(30)26(32)33)19-3-2-4-21(27)24(19)28/h2-10,13,22-23H,11-12H2,1H3,(H,32,33)/t22-,23+/m1/s1
• InChIKey: YCTCSXLIKYTZOZ-PKTZIBPZSA-N
• XLogP: 5.24
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid (CID 67261519) is (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid is Cc1ccc(C#N)cc1-c1ccc(C(=O)N2[C@@H](c3cccc(F)c3F)CC[C@H]2C(=O)O)cc1.

What is the InChIKey of (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is YCTCSXLIKYTZOZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H20F2N2O3/c1-15-5-6-16(14-29)13-20(15)17-7-9-18(10-8-17)25(31)30-22(11-12-23(30)26(32)33)19-3-2-4-21(27)24(19)28/h2-10,13,22-23H,11-12H2,1H3,(H,32,33)/t22-,23+/m1/s1.

What are the key properties of (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid?

(2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 446.45 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[4-(5-cyano-2-methylphenyl)benzoyl]-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67261519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).