(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride

C22H27Cl2F2N5O3S — CID 54671376

IUPAC(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride
SMILESCS(=O)(=O)c1cc(F)c(N[C@H]2CCCCN(C3CCN(c4cncc(Cl)n4)CC3)C2=O)cc1F.Cl
InChIInChI=1S/C22H26ClF2N5O3S.ClH/c1-34(32,33)19-11-15(24)18(10-16(19)25)27-17-4-2-3-7-30(22(17)31)14-5-8-29(9-6-14)21-13-26-12-20(23)28-21;/h10-14,17,27H,2-9H2,1H3;1H/t17-;/m0./s1
InChIKeyCEPJYISVGHBTAS-LMOVPXPDSA-N
MW550.46 g/mol
LogP3.70
Rot. Bonds5

About (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride

(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride (PubChem CID 54671376) has the molecular formula C22H27Cl2F2N5O3S and a molecular weight of 550.46 g/mol. Its IUPAC name is (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride
PubChem CID54671376
Molecular FormulaC22H27Cl2F2N5O3S
Molecular Weight550.46 g/mol
Exact Mass549.12
IUPAC Name(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride
SMILESCS(=O)(=O)c1cc(F)c(N[C@H]2CCCCN(C3CCN(c4cncc(Cl)n4)CC3)C2=O)cc1F.Cl
InChIInChI=1S/C22H26ClF2N5O3S.ClH/c1-34(32,33)19-11-15(24)18(10-16(19)25)27-17-4-2-3-7-30(22(17)31)14-5-8-29(9-6-14)21-13-26-12-20(23)28-21;/h10-14,17,27H,2-9H2,1H3;1H/t17-;/m0./s1
InChIKeyCEPJYISVGHBTAS-LMOVPXPDSA-N
XLogP3.70
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride
CID 161456623
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54671365
1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
CID 87411586
3-(2,5-difluoro-4-methylsulfonylanilino)-1-piperidin-4-ylpiperidin-2-one
CID 77169657
3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one
CID 77297949
(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
1-[1-(5-acetyl-2-pyridinyl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
CID 67470538
(3S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-3-(2-fluoro-5-methyl-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54670243
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)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 54670344
(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
CID 71557642
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
CID 54670343

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride?
The IUPAC name of (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride (CID 54671376) is (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride.
What is the SMILES notation for (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride?
The canonical SMILES for (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride is CS(=O)(=O)c1cc(F)c(N[C@H]2CCCCN(C3CCN(c4cncc(Cl)n4)CC3)C2=O)cc1F.Cl.
What is the InChIKey of (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride?
The InChIKey is CEPJYISVGHBTAS-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H26ClF2N5O3S.ClH/c1-34(32,33)19-11-15(24)18(10-16(19)25)27-17-4-2-3-7-30(22(17)31)14-5-8-29(9-6-14)21-13-26-12-20(23)28-21;/h10-14,17,27H,2-9H2,1H3;1H/t17-;/m0./s1.
What are the key properties of (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride?
(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride has a molecular weight of 550.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride is sourced from PubChem (CID 54671376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).