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

C24H23F3N4O3S — CID 118479293

IUPAC[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIInChI=1S/C24H23F3N4O3S/c1-35(33,34)17-6-7-21(29-10-8-24(26,27)9-11-29)18(12-17)23(32)30-13-16-14-31(28-20(16)15-30)22-5-3-2-4-19(22)25/h2-7,12,14H,8-11,13,15H2,1H3
InChIKeyRROASANFHJCPDA-UHFFFAOYSA-N
MW504.53 g/mol
LogP3.81
Rot. Bonds4

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

[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 118479293) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID118479293
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIInChI=1S/C24H23F3N4O3S/c1-35(33,34)17-6-7-21(29-10-8-24(26,27)9-11-29)18(12-17)23(32)30-13-16-14-31(28-20(16)15-30)22-5-3-2-4-19(22)25/h2-7,12,14H,8-11,13,15H2,1H3
InChIKeyRROASANFHJCPDA-UHFFFAOYSA-N
XLogP3.81
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4,4-Difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118478933
[2-(4,4-Difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479006
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479034
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479229
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 118479452
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanone
CID 16293604
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 16305589
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 16293318
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 16324331
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 31425892
[1-(4-Fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 171357952
3-methylsulfonyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177893243

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 118479293) is [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-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-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1.
What is the InChIKey of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is RROASANFHJCPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-35(33,34)17-6-7-21(29-10-8-24(26,27)9-11-29)18(12-17)23(32)30-13-16-14-31(28-20(16)15-30)22-5-3-2-4-19(22)25/h2-7,12,14H,8-11,13,15H2,1H3.
What are the key properties of [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
[2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 504.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 118479293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).