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

C25H21ClF2N4O4S — CID 158696341

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

4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile (PubChem CID 158696341) has the molecular formula C25H21ClF2N4O4S and a molecular weight of 546.98 g/mol. Its IUPAC name is 4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile
• PubChem CID: 158696341
• Molecular Formula: C25H21ClF2N4O4S
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.09
• IUPAC Name: 4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile
• SMILES: Cc1cc(C#N)cc(C(=O)CC2(C)CS(=O)(=O)C2)c1CC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H21ClF2N4O4S/c1-14-6-15(11-29)7-17(22(34)10-25(2)12-37(35,36)13-25)16(14)8-21(33)20-9-19(23(27)28)31-32(20)24-18(26)4-3-5-30-24/h3-7,9,23H,8,10,12-13H2,1-2H3
• InChIKey: IGZNNCHLYVBBNY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	4.47
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-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile?

The IUPAC name of 4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile (CID 158696341) is 4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile.

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

The canonical SMILES for 4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile is Cc1cc(C#N)cc(C(=O)CC2(C)CS(=O)(=O)C2)c1CC(=O)c1cc(C(F)F)nn1-c1ncccc1Cl.

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

The InChIKey is IGZNNCHLYVBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O4S/c1-14-6-15(11-29)7-17(22(34)10-25(2)12-37(35,36)13-25)16(14)8-21(33)20-9-19(23(27)28)31-32(20)24-18(26)4-3-5-30-24/h3-7,9,23H,8,10,12-13H2,1-2H3.

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

4-[2-[1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile has a molecular weight of 546.98 g/mol, XLogP of 4.47, 8 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-(difluoromethyl)pyrazol-5-yl]-2-oxoethyl]-3-methyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzonitrile is sourced from PubChem (CID 158696341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).