(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile

C29H33Cl2F2N3O2 — CID 67124008

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile (PubChem CID 67124008) has the molecular formula C29H33Cl2F2N3O2 and a molecular weight of 564.50 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile
• PubChem CID: 67124008
• Molecular Formula: C29H33Cl2F2N3O2
• Molecular Weight: 564.50 g/mol
• Exact Mass: 563.19
• IUPAC Name: (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile
• SMILES: CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)N1CCCC1CO
• InChI: InChI=1S/C29H33Cl2F2N3O2/c1-28(2,3)14-23-29(16-34,20-11-10-17(30)13-22(20)32)24(19-8-5-9-21(31)25(19)33)26(35(23)4)27(38)36-12-6-7-18(36)15-37/h5,8-11,13,18,23-24,26,37H,6-7,12,14-15H2,1-4H3/t18?,23-,24-,26+,29-/m0/s1
• InChIKey: QIAXRISVTDPJBE-VDHHEXHZSA-N
• XLogP: 5.92
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile?

The IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile (CID 67124008) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile.

What is the SMILES notation for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile?

The canonical SMILES for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile is CN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)N1CCCC1CO.

What is the InChIKey of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile?

The InChIKey is QIAXRISVTDPJBE-VDHHEXHZSA-N. The full InChI is InChI=1S/C29H33Cl2F2N3O2/c1-28(2,3)14-23-29(16-34,20-11-10-17(30)13-22(20)32)24(19-8-5-9-21(31)25(19)33)26(35(23)4)27(38)36-12-6-7-18(36)15-37/h5,8-11,13,18,23-24,26,37H,6-7,12,14-15H2,1-4H3/t18?,23-,24-,26+,29-/m0/s1.

What are the key properties of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile?

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile has a molecular weight of 564.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 67124008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).