5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride

C23H28ClFN6O2S — CID 71607637

IUPAC5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride
SMILESCCc1cnc(N2CCC(N3Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1.Cl
InChIInChI=1S/C23H27FN6O2S.ClH/c1-3-16-11-25-23(26-12-16)28-8-6-18(7-9-28)29-13-17-14-30(27-21(17)15-29)22-5-4-19(10-20(22)24)33(2,31)32;/h4-5,10-12,14,18H,3,6-9,13,15H2,1-2H3;1H
InChIKeyHLPMGSRTJMFCMO-UHFFFAOYSA-N
MW507.04 g/mol
LogP3.17
Rot. Bonds5

About 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride

5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride (PubChem CID 71607637) has the molecular formula C23H28ClFN6O2S and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride.

Molecular Properties

Compound Name5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride
PubChem CID71607637
Molecular FormulaC23H28ClFN6O2S
Molecular Weight507.04 g/mol
Exact Mass506.17
IUPAC Name5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride
SMILESCCc1cnc(N2CCC(N3Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1.Cl
InChIInChI=1S/C23H27FN6O2S.ClH/c1-3-16-11-25-23(26-12-16)28-8-6-18(7-9-28)29-13-17-14-30(27-21(17)15-29)22-5-4-19(10-20(22)24)33(2,31)32;/h4-5,10-12,14,18H,3,6-9,13,15H2,1-2H3;1H
InChIKeyHLPMGSRTJMFCMO-UHFFFAOYSA-N
XLogP3.17
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride?
The IUPAC name of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride (CID 71607637) is 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride.
What is the SMILES notation for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride?
The canonical SMILES for 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride is CCc1cnc(N2CCC(N3Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1.Cl.
What is the InChIKey of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride?
The InChIKey is HLPMGSRTJMFCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2S.ClH/c1-3-16-11-25-23(26-12-16)28-8-6-18(7-9-28)29-13-17-14-30(27-21(17)15-29)22-5-4-19(10-20(22)24)33(2,31)32;/h4-5,10-12,14,18H,3,6-9,13,15H2,1-2H3;1H.
What are the key properties of 5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride?
5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride has a molecular weight of 507.04 g/mol, XLogP of 3.17, 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)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride is sourced from PubChem (CID 71607637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).