5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium

C23H27FN6O3S — CID 71519193

IUPAC5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
SMILESCCc1cnc(N2CCC([N+]3([O-])Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1
InChIInChI=1S/C23H27FN6O3S/c1-3-16-11-25-23(26-12-16)28-8-6-18(7-9-28)30(31)14-17-13-29(27-21(17)15-30)22-5-4-19(10-20(22)24)34(2,32)33/h4-5,10-13,18H,3,6-9,14-15H2,1-2H3
InChIKeyIYEPUSFSTPCBDL-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.76
Rot. Bonds5

About 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium

5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium (PubChem CID 71519193) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium.

Molecular Properties

Compound Name5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
PubChem CID71519193
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
SMILESCCc1cnc(N2CCC([N+]3([O-])Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1
InChIInChI=1S/C23H27FN6O3S/c1-3-16-11-25-23(26-12-16)28-8-6-18(7-9-28)30(31)14-17-13-29(27-21(17)15-30)22-5-4-19(10-20(22)24)34(2,32)33/h4-5,10-13,18H,3,6-9,14-15H2,1-2H3
InChIKeyIYEPUSFSTPCBDL-UHFFFAOYSA-N
XLogP2.76
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium?
The IUPAC name of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium (CID 71519193) is 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium.
What is the SMILES notation for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium?
The canonical SMILES for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium is CCc1cnc(N2CCC([N+]3([O-])Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1.
What is the InChIKey of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium?
The InChIKey is IYEPUSFSTPCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-3-16-11-25-23(26-12-16)28-8-6-18(7-9-28)30(31)14-17-13-29(27-21(17)15-30)22-5-4-19(10-20(22)24)34(2,32)33/h4-5,10-13,18H,3,6-9,14-15H2,1-2H3.
What are the key properties of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium?
5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium has a molecular weight of 486.57 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium is sourced from PubChem (CID 71519193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).