4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile

C28H26ClF3N4O4S — CID 159190011

About 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile

4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile (PubChem CID 159190011) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile
• PubChem CID: 159190011
• Molecular Formula: C28H26ClF3N4O4S
• Molecular Weight: 607.05 g/mol
• Exact Mass: 606.13
• IUPAC Name: 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile
• SMILES: Cc1cc(C#N)cc(C(=O)CC2C(C)(C)S(=O)(=O)C2(C)C)c1CC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H26ClF3N4O4S/c1-15-9-16(14-33)10-18(21(37)13-23-26(2,3)41(39,40)27(23,4)5)17(15)11-22(38)20-12-24(28(30,31)32)35-36(20)25-19(29)7-6-8-34-25/h6-10,12,23H,11,13H2,1-5H3
• InChIKey: KNYULJUDCCHVKT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 122.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.05
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile?

The IUPAC name of 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile (CID 159190011) is 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile.

What is the SMILES notation for 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile?

The canonical SMILES for 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile is Cc1cc(C#N)cc(C(=O)CC2C(C)(C)S(=O)(=O)C2(C)C)c1CC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile?

The InChIKey is KNYULJUDCCHVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c1-15-9-16(14-33)10-18(21(37)13-23-26(2,3)41(39,40)27(23,4)5)17(15)11-22(38)20-12-24(28(30,31)32)35-36(20)25-19(29)7-6-8-34-25/h6-10,12,23H,11,13H2,1-5H3.

What are the key properties of 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile?

4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile has a molecular weight of 607.05 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(2,2,4,4-tetramethyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile is sourced from PubChem (CID 159190011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).