1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one

C21H22ClF2N5O4S — CID 87411586

IUPAC1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(NC2CCCN([C@H]3CCN(c4cnc(Cl)cn4)C(=O)C3)C2=O)cc1F
InChIInChI=1S/C21H22ClF2N5O4S/c1-34(32,33)17-9-13(23)16(8-14(17)24)27-15-3-2-5-28(21(15)31)12-4-6-29(20(30)7-12)19-11-25-18(22)10-26-19/h8-12,15,27H,2-7H2,1H3/t12-,15?/m0/s1
InChIKeyMFDAZADQWWTJHP-SFVWDYPZSA-N
MW513.95 g/mol
LogP2.41
Rot. Bonds5

About 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one

1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one (PubChem CID 87411586) has the molecular formula C21H22ClF2N5O4S and a molecular weight of 513.95 g/mol. Its IUPAC name is 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
PubChem CID87411586
Molecular FormulaC21H22ClF2N5O4S
Molecular Weight513.95 g/mol
Exact Mass513.10
IUPAC Name1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(NC2CCCN([C@H]3CCN(c4cnc(Cl)cn4)C(=O)C3)C2=O)cc1F
InChIInChI=1S/C21H22ClF2N5O4S/c1-34(32,33)17-9-13(23)16(8-14(17)24)27-15-3-2-5-28(21(15)31)12-4-6-29(20(30)7-12)19-11-25-18(22)10-26-19/h8-12,15,27H,2-7H2,1H3/t12-,15?/m0/s1
InChIKeyMFDAZADQWWTJHP-SFVWDYPZSA-N
XLogP2.41
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(5-acetyl-2-pyridinyl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
CID 67470538
3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one
CID 77297949
(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride
CID 54671376
3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
CID 77169657
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54671365
1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[2,6-difluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]piperidin-2-one
CID 123913416
(3S)-1-[1-(5-chloropyrazin-2-yl)piperidin-4-yl]-3-[(6-methylsulfonyl-3-pyridinyl)amino]pyrrolidin-2-one
CID 54671087
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344
(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]pyrrolidin-2-one
CID 56942669
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
CID 54670343
(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54670243
3-(2,6-difluoro-4-methylsulfonylanilino)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 123652664

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
The IUPAC name of 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one (CID 87411586) is 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one.
What is the SMILES notation for 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
The canonical SMILES for 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one is CS(=O)(=O)c1cc(F)c(NC2CCCN([C@H]3CCN(c4cnc(Cl)cn4)C(=O)C3)C2=O)cc1F.
What is the InChIKey of 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
The InChIKey is MFDAZADQWWTJHP-SFVWDYPZSA-N. The full InChI is InChI=1S/C21H22ClF2N5O4S/c1-34(32,33)17-9-13(23)16(8-14(17)24)27-15-3-2-5-28(21(15)31)12-4-6-29(20(30)7-12)19-11-25-18(22)10-26-19/h8-12,15,27H,2-7H2,1H3/t12-,15?/m0/s1.
What are the key properties of 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one has a molecular weight of 513.95 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one is sourced from PubChem (CID 87411586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).