4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C31H31F3N6O5S — CID 164798286

About 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164798286) has the molecular formula C31H31F3N6O5S and a molecular weight of 656.69 g/mol. Its IUPAC name is 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 164798286
• Molecular Formula: C31H31F3N6O5S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.20
• IUPAC Name: 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4CC)ccc3OCC)nc12
• InChI: InChI=1S/C31H31F3N6O5S/c1-5-8-22-27-28(39(4)38-22)30(42)37-29(36-27)20-14-19(11-12-24(20)45-7-3)46(43,44)25-15-26(41)40(23(25)6-2)18-10-9-17(16-35)21(13-18)31(32,33)34/h9-14,23,25H,5-8,15H2,1-4H3,(H,36,37,42)
• InChIKey: URRNTHWKEADLDZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 151.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164798286) is 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4CC)ccc3OCC)nc12.

What is the InChIKey of 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is URRNTHWKEADLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O5S/c1-5-8-22-27-28(39(4)38-22)30(42)37-29(36-27)20-14-19(11-12-24(20)45-7-3)46(43,44)25-15-26(41)40(23(25)6-2)18-10-9-17(16-35)21(13-18)31(32,33)34/h9-14,23,25H,5-8,15H2,1-4H3,(H,36,37,42).

What are the key properties of 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 656.69 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-2-ethyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164798286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).