3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid

C30H27Cl2F2N3O3 — CID 51354449

About 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid

3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 51354449) has the molecular formula C30H27Cl2F2N3O3 and a molecular weight of 586.47 g/mol. Its IUPAC name is 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
• PubChem CID: 51354449
• Molecular Formula: C30H27Cl2F2N3O3
• Molecular Weight: 586.47 g/mol
• Exact Mass: 585.14
• IUPAC Name: 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
• SMILES: CC(C)(C)C[C@@H]1CN(C(=O)Nc2cccc(C(=O)O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C30H27Cl2F2N3O3/c1-29(2,3)14-18-15-37(28(40)36-20-7-4-6-17(12-20)27(38)39)26(21-8-5-9-23(32)25(21)34)30(18,16-35)22-11-10-19(31)13-24(22)33/h4-13,18,26H,14-15H2,1-3H3,(H,36,40)(H,38,39)/t18-,26-,30-/m1/s1
• InChIKey: UGBQZPZZWIPUTN-JJZKUNFFSA-N
• XLogP: 8.07
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid (CID 51354449) is 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid is CC(C)(C)C[C@@H]1CN(C(=O)Nc2cccc(C(=O)O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid?

The InChIKey is UGBQZPZZWIPUTN-JJZKUNFFSA-N. The full InChI is InChI=1S/C30H27Cl2F2N3O3/c1-29(2,3)14-18-15-37(28(40)36-20-7-4-6-17(12-20)27(38)39)26(21-8-5-9-23(32)25(21)34)30(18,16-35)22-11-10-19(31)13-24(22)33/h4-13,18,26H,14-15H2,1-3H3,(H,36,40)(H,38,39)/t18-,26-,30-/m1/s1.

What are the key properties of 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid?

3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 586.47 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 51354449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).