(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

C22H28FN5O3S — CID 54670344

IUPAC(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCc1cnc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C22H28FN5O3S/c1-15-13-24-22(25-14-15)27-10-7-16(8-11-27)28-9-3-4-20(21(28)29)26-19-6-5-17(12-18(19)23)32(2,30)31/h5-6,12-14,16,20,26H,3-4,7-11H2,1-2H3/t20-/m0/s1
InChIKeyIGSRQXUHLJHXPS-FQEVSTJZSA-N
MW461.56 g/mol
LogP2.40
Rot. Bonds5

About (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one

(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (PubChem CID 54670344) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
PubChem CID54670344
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
SMILESCc1cnc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C22H28FN5O3S/c1-15-13-24-22(25-14-15)27-10-7-16(8-11-27)28-9-3-4-20(21(28)29)26-19-6-5-17(12-18(19)23)32(2,30)31/h5-6,12-14,16,20,26H,3-4,7-11H2,1-2H3/t20-/m0/s1
InChIKeyIGSRQXUHLJHXPS-FQEVSTJZSA-N
XLogP2.40
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one with MolForge

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Related Compounds

1-(Pyrimidin-2-yl)-N-(4-(trifluoromethylsulfonyl)-phenyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11235292
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 141451372
N-butyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 141451382
4-[[7-(2-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 147290237
2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 151576338
Ihmt-mst1-39
CID 153529289
4-[(5,7,8-trimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 153529299
4-[[5,8-dimethyl-7-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 158163447
4-[(7-ethyl-5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 159029635
4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477910
4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 162477911
4-[(5,8-dimethyl-6-oxo-7-propyl-7H-pteridin-2-yl)amino]benzenesulfonamide
CID 162477913

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one (CID 54670344) is (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The canonical SMILES for (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is Cc1cnc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)nc1.
What is the InChIKey of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
The InChIKey is IGSRQXUHLJHXPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-15-13-24-22(25-14-15)27-10-7-16(8-11-27)28-9-3-4-20(21(28)29)26-19-6-5-17(12-18(19)23)32(2,30)31/h5-6,12-14,16,20,26H,3-4,7-11H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one?
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one has a molecular weight of 461.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 54670344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).