[2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

C24H24F3N5O3S — CID 118479002

About [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

[2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 118479002) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
• PubChem CID: 118479002
• Molecular Formula: C24H24F3N5O3S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.16
• IUPAC Name: [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
• SMILES: CCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
• InChI: InChI=1S/C24H24F3N5O3S/c1-2-36(34,35)19-3-4-22(30-7-5-24(26,27)6-8-30)20(10-19)23(33)31-13-16-14-32(29-21(16)15-31)18-9-17(25)11-28-12-18/h3-4,9-12,14H,2,5-8,13,15H2,1H3
• InChIKey: OWDXCMFLALCVKF-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?

The IUPAC name of [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 118479002) is [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

What is the SMILES notation for [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?

The canonical SMILES for [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is CCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1.

What is the InChIKey of [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?

The InChIKey is OWDXCMFLALCVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c1-2-36(34,35)19-3-4-22(30-7-5-24(26,27)6-8-30)20(10-19)23(33)31-13-16-14-32(29-21(16)15-31)18-9-17(25)11-28-12-18/h3-4,9-12,14H,2,5-8,13,15H2,1H3.

What are the key properties of [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?

[2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 519.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4,4-difluoropiperidin-1-yl)-5-ethylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 118479002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).