2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

C25H27F4N5O5S — CID 164931934

About 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (PubChem CID 164931934) has the molecular formula C25H27F4N5O5S and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
• PubChem CID: 164931934
• Molecular Formula: C25H27F4N5O5S
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
• SMILES: O=C(C(OCCC1CCCCO1)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccn(CC(F)(F)F)n3)nc2C1
• InChI: InChI=1S/C25H27F4N5O5S/c26-20-7-2-1-6-19(20)23(39-12-9-18-5-3-4-11-38-18)24(35)32-13-17-14-34(30-21(17)15-32)40(36,37)22-8-10-33(31-22)16-25(27,28)29/h1-2,6-8,10,14,18,23H,3-5,9,11-13,15-16H2
• InChIKey: LSSVAFSQMBSPBZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 108.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?

The IUPAC name of 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (CID 164931934) is 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.

What is the SMILES notation for 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?

The canonical SMILES for 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is O=C(C(OCCC1CCCCO1)c1ccccc1F)N1Cc2cn(S(=O)(=O)c3ccn(CC(F)(F)F)n3)nc2C1.

What is the InChIKey of 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?

The InChIKey is LSSVAFSQMBSPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O5S/c26-20-7-2-1-6-19(20)23(39-12-9-18-5-3-4-11-38-18)24(35)32-13-17-14-34(30-21(17)15-32)40(36,37)22-8-10-33(31-22)16-25(27,28)29/h1-2,6-8,10,14,18,23H,3-5,9,11-13,15-16H2.

What are the key properties of 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?

2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone has a molecular weight of 585.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-2-[2-(oxan-2-yl)ethoxy]-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is sourced from PubChem (CID 164931934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).