3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one

C23H26FN7O3S — CID 67470544

IUPAC3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ncc(-c5cn[nH]c5)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C23H26FN7O3S/c1-35(33,34)18-2-3-20(19(24)10-18)29-21-6-9-31(22(21)32)17-4-7-30(8-5-17)23-25-11-15(12-26-23)16-13-27-28-14-16/h2-3,10-14,17,21,29H,4-9H2,1H3,(H,27,28)
InChIKeyAKWQIBVPVFEZBY-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.09
Rot. Bonds6

About 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one

3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 67470544) has the molecular formula C23H26FN7O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID67470544
Molecular FormulaC23H26FN7O3S
Molecular Weight499.57 g/mol
Exact Mass499.18
IUPAC Name3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ncc(-c5cn[nH]c5)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C23H26FN7O3S/c1-35(33,34)18-2-3-20(19(24)10-18)29-21-6-9-31(22(21)32)17-4-7-30(8-5-17)23-25-11-15(12-26-23)16-13-27-28-14-16/h2-3,10-14,17,21,29H,4-9H2,1H3,(H,27,28)
InChIKeyAKWQIBVPVFEZBY-UHFFFAOYSA-N
XLogP2.09
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one (CID 67470544) is 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ncc(-c5cn[nH]c5)cn4)CC3)C2=O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is AKWQIBVPVFEZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3S/c1-35(33,34)18-2-3-20(19(24)10-18)29-21-6-9-31(22(21)32)17-4-7-30(8-5-17)23-25-11-15(12-26-23)16-13-27-28-14-16/h2-3,10-14,17,21,29H,4-9H2,1H3,(H,27,28).
What are the key properties of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 499.57 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 67470544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).