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

C24H25F2N5O3S — CID 118478933

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

[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 118478933) has the molecular formula C24H25F2N5O3S and a molecular weight of 501.56 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
• PubChem CID: 118478933
• Molecular Formula: C24H25F2N5O3S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.16
• IUPAC Name: [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
• SMILES: Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
• InChI: InChI=1S/C24H25F2N5O3S/c1-16-11-18(5-8-27-16)31-14-17-13-30(15-21(17)28-31)23(32)20-12-19(35(2,33)34)3-4-22(20)29-9-6-24(25,26)7-10-29/h3-5,8,11-12,14H,6-7,9-10,13,15H2,1-2H3
• InChIKey: UVGRMAGENRJKRM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.37
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-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?

The IUPAC name of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 118478933) is [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

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

The canonical SMILES for [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1.

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

The InChIKey is UVGRMAGENRJKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O3S/c1-16-11-18(5-8-27-16)31-14-17-13-30(15-21(17)28-31)23(32)20-12-19(35(2,33)34)3-4-22(20)29-9-6-24(25,26)7-10-29/h3-5,8,11-12,14H,6-7,9-10,13,15H2,1-2H3.

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

[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 501.56 g/mol, XLogP of 3.37, 4 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-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 118478933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).