(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

C21H24ClFN4O3S — CID 159400655

IUPAC(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(C[C@H]2CCN(C3CCN(c4ncc(Cl)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H24ClFN4O3S/c1-31(29,30)18-3-2-14(19(23)11-18)10-15-4-9-27(20(15)28)17-5-7-26(8-6-17)21-24-12-16(22)13-25-21/h2-3,11-13,15,17H,4-10H2,1H3/t15-/m1/s1
InChIKeyLNHKIIRTPBOGSB-OAHLLOKOSA-N
MW466.97 g/mol
LogP2.73
Rot. Bonds5

About (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (PubChem CID 159400655) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
PubChem CID159400655
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC Name(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(C[C@H]2CCN(C3CCN(c4ncc(Cl)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H24ClFN4O3S/c1-31(29,30)18-3-2-14(19(23)11-18)10-15-4-9-27(20(15)28)17-5-7-26(8-6-17)21-24-12-16(22)13-25-21/h2-3,11-13,15,17H,4-10H2,1H3/t15-/m1/s1
InChIKeyLNHKIIRTPBOGSB-OAHLLOKOSA-N
XLogP2.73
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (CID 159400655) is (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(C[C@H]2CCN(C3CCN(c4ncc(Cl)cn4)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is LNHKIIRTPBOGSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-31(29,30)18-3-2-14(19(23)11-18)10-15-4-9-27(20(15)28)17-5-7-26(8-6-17)21-24-12-16(22)13-25-21/h2-3,11-13,15,17H,4-10H2,1H3/t15-/m1/s1.
What are the key properties of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 466.97 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 159400655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).