2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile

C27H27Cl2F2N3O3S — CID 67115111

About 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile (PubChem CID 67115111) has the molecular formula C27H27Cl2F2N3O3S and a molecular weight of 582.50 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile
• PubChem CID: 67115111
• Molecular Formula: C27H27Cl2F2N3O3S
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.11
• IUPAC Name: 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile
• SMILES: CC(C)(C)CC1CN(S(=O)(=O)C2C=CC(=O)NC2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H27Cl2F2N3O3S/c1-26(2,3)12-16-14-34(38(36,37)18-8-10-23(35)33-13-18)25(19-5-4-6-21(29)24(19)31)27(16,15-32)20-9-7-17(28)11-22(20)30/h4-11,16,18,25H,12-14H2,1-3H3,(H,33,35)
• InChIKey: DKYPMWALXFIJPF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 90.27 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	582.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile?

The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile (CID 67115111) is 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile is CC(C)(C)CC1CN(S(=O)(=O)C2C=CC(=O)NC2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile?

The InChIKey is DKYPMWALXFIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F2N3O3S/c1-26(2,3)12-16-14-34(38(36,37)18-8-10-23(35)33-13-18)25(19-5-4-6-21(29)24(19)31)27(16,15-32)20-9-7-17(28)11-22(20)30/h4-11,16,18,25H,12-14H2,1-3H3,(H,33,35).

What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile?

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile has a molecular weight of 582.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-4-(2,2-dimethylpropyl)-1-[(6-oxo-2,3-dihydro-1H-pyridin-3-yl)sulfonyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 67115111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).