(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide

C26H28Cl2F2N4O2 — CID 51356969

About (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide (PubChem CID 51356969) has the molecular formula C26H28Cl2F2N4O2 and a molecular weight of 537.44 g/mol. Its IUPAC name is (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide
• PubChem CID: 51356969
• Molecular Formula: C26H28Cl2F2N4O2
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.16
• IUPAC Name: (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide
• SMILES: CNC(=O)CNC(=O)N1C[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C26H28Cl2F2N4O2/c1-25(2,3)11-15-13-34(24(36)33-12-21(35)32-4)23(17-6-5-7-19(28)22(17)30)26(15,14-31)18-9-8-16(27)10-20(18)29/h5-10,15,23H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t15-,23-,26-/m1/s1
• InChIKey: XUAGWOBVOBVSSM-MIBARKHLSA-N
• XLogP: 5.60
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide?

The IUPAC name of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide (CID 51356969) is (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide?

The canonical SMILES for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide is CNC(=O)CNC(=O)N1C[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide?

The InChIKey is XUAGWOBVOBVSSM-MIBARKHLSA-N. The full InChI is InChI=1S/C26H28Cl2F2N4O2/c1-25(2,3)11-15-13-34(24(36)33-12-21(35)32-4)23(17-6-5-7-19(28)22(17)30)26(15,14-31)18-9-8-16(27)10-20(18)29/h5-10,15,23H,11-13H2,1-4H3,(H,32,35)(H,33,36)/t15-,23-,26-/m1/s1.

What are the key properties of (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide?

(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide has a molecular weight of 537.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 51356969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).