1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one

C22H26ClFN4O4S — CID 67469940

IUPAC1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ncc(CO)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H26ClFN4O4S/c1-33(31,32)16-2-3-19(18(24)11-16)26-20-6-9-28(22(20)30)15-4-7-27(8-5-15)21-17(23)10-14(13-29)12-25-21/h2-3,10-12,15,20,26,29H,4-9,13H2,1H3
InChIKeyUKZIARNJBKLZEH-UHFFFAOYSA-N
MW496.99 g/mol
LogP2.45
Rot. Bonds6

About 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one

1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one (PubChem CID 67469940) has the molecular formula C22H26ClFN4O4S and a molecular weight of 496.99 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
PubChem CID67469940
Molecular FormulaC22H26ClFN4O4S
Molecular Weight496.99 g/mol
Exact Mass496.13
IUPAC Name1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ncc(CO)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H26ClFN4O4S/c1-33(31,32)16-2-3-19(18(24)11-16)26-20-6-9-28(22(20)30)15-4-7-27(8-5-15)21-17(23)10-14(13-29)12-25-21/h2-3,10-12,15,20,26,29H,4-9,13H2,1H3
InChIKeyUKZIARNJBKLZEH-UHFFFAOYSA-N
XLogP2.45
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one (CID 67469940) is 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one is CS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ncc(CO)cc4Cl)CC3)C2=O)c(F)c1.
What is the InChIKey of 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The InChIKey is UKZIARNJBKLZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O4S/c1-33(31,32)16-2-3-19(18(24)11-16)26-20-6-9-28(22(20)30)15-4-7-27(8-5-15)21-17(23)10-14(13-29)12-25-21/h2-3,10-12,15,20,26,29H,4-9,13H2,1H3.
What are the key properties of 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one has a molecular weight of 496.99 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one is sourced from PubChem (CID 67469940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).