(2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C30H24Cl2F4IN3O3 — CID 87378276

About (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 87378276) has the molecular formula C30H24Cl2F4IN3O3 and a molecular weight of 748.34 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 87378276
• Molecular Formula: C30H24Cl2F4IN3O3
• Molecular Weight: 748.34 g/mol
• Exact Mass: 747.02
• IUPAC Name: (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)C[C@@H]1N(c2c(C(N)=O)cc(F)c(I)c2F)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C30H24Cl2F4IN3O3/c1-29(2,3)11-20-30(12-38,16-8-7-13(31)9-18(16)33)21(14-5-4-6-17(32)22(14)35)26(28(42)43)40(20)25-15(27(39)41)10-19(34)24(37)23(25)36/h4-10,20-21,26H,11H2,1-3H3,(H2,39,41)(H,42,43)/t20-,21-,26+,30-/m0/s1
• InChIKey: DGAQHRJMJKPSDF-TZBJVMEKSA-N
• XLogP: 7.58
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.34
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 87378276) is (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)C[C@@H]1N(c2c(C(N)=O)cc(F)c(I)c2F)[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

The InChIKey is DGAQHRJMJKPSDF-TZBJVMEKSA-N. The full InChI is InChI=1S/C30H24Cl2F4IN3O3/c1-29(2,3)11-20-30(12-38,16-8-7-13(31)9-18(16)33)21(14-5-4-6-17(32)22(14)35)26(28(42)43)40(20)25-15(27(39)41)10-19(34)24(37)23(25)36/h4-10,20-21,26H,11H2,1-3H3,(H2,39,41)(H,42,43)/t20-,21-,26+,30-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?

(2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 748.34 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-1-(6-carbamoyl-2,4-difluoro-3-iodophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87378276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).