3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

C29H28Cl2F2N4O — CID 123662006

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 123662006) has the molecular formula C29H28Cl2F2N4O and a molecular weight of 557.47 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
• PubChem CID: 123662006
• Molecular Formula: C29H28Cl2F2N4O
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.16
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)nc1
• InChI: InChI=1S/C29H28Cl2F2N4O/c1-16-8-11-23(35-14-16)37-27(38)26-24(18-6-5-7-20(31)25(18)33)29(15-34,22(36-26)13-28(2,3)4)19-10-9-17(30)12-21(19)32/h5-12,14,22,24,26,36H,13H2,1-4H3,(H,35,37,38)
• InChIKey: KEEJIWXOUKFPHO-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 123662006) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)nc1.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is KEEJIWXOUKFPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N4O/c1-16-8-11-23(35-14-16)37-27(38)26-24(18-6-5-7-20(31)25(18)33)29(15-34,22(36-26)13-28(2,3)4)19-10-9-17(30)12-21(19)32/h5-12,14,22,24,26,36H,13H2,1-4H3,(H,35,37,38).

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 557.47 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123662006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).