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

C23H28Cl2F2N4O3S — CID 161456623

IUPAC(3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride
SMILESCS(=O)(=O)c1cc(F)c(C[C@H]2CCCCN(C3CCN(c4cncc(Cl)n4)CC3)C2=O)cc1F.Cl
InChIInChI=1S/C23H27ClF2N4O3S.ClH/c1-34(32,33)20-12-18(25)16(11-19(20)26)10-15-4-2-3-7-30(23(15)31)17-5-8-29(9-6-17)22-14-27-13-21(24)28-22;/h11-15,17H,2-10H2,1H3;1H/t15-;/m1./s1
InChIKeyJIENPYOQYZNCLG-XFULWGLBSA-N
MW549.47 g/mol
LogP4.07
Rot. Bonds5

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

(3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride (PubChem CID 161456623) has the molecular formula C23H28Cl2F2N4O3S and a molecular weight of 549.47 g/mol. Its IUPAC name is (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride
PubChem CID161456623
Molecular FormulaC23H28Cl2F2N4O3S
Molecular Weight549.47 g/mol
Exact Mass548.12
IUPAC Name(3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride
SMILESCS(=O)(=O)c1cc(F)c(C[C@H]2CCCCN(C3CCN(c4cncc(Cl)n4)CC3)C2=O)cc1F.Cl
InChIInChI=1S/C23H27ClF2N4O3S.ClH/c1-34(32,33)20-12-18(25)16(11-19(20)26)10-15-4-2-3-7-30(23(15)31)17-5-8-29(9-6-17)22-14-27-13-21(24)28-22;/h11-15,17H,2-10H2,1H3;1H/t15-;/m1./s1
InChIKeyJIENPYOQYZNCLG-XFULWGLBSA-N
XLogP4.07
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)azepan-2-one;hydrochloride
CID 54671376
(3R)-3-[(5-chloro-2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-2-one
CID 157349251
(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]piperidin-2-one
CID 160656139
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 159400655
2-chloro-6-[4-[1-(3-chloro-4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyrazine
CID 25013817
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54671365
N-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-N-ethylmethanesulfonamide
CID 71996512
1-[(4S)-1-(5-chloropyrazin-2-yl)-2-oxopiperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
CID 87411586
(3S)-1-[1-(5-chloro-3-isocyano-2-pyridinyl)piperidin-4-yl]-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 157445375
(3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 158454164
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-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-2-one
CID 56942360

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride?
The IUPAC name of (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride (CID 161456623) is (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride.
What is the SMILES notation for (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride?
The canonical SMILES for (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride is CS(=O)(=O)c1cc(F)c(C[C@H]2CCCCN(C3CCN(c4cncc(Cl)n4)CC3)C2=O)cc1F.Cl.
What is the InChIKey of (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride?
The InChIKey is JIENPYOQYZNCLG-XFULWGLBSA-N. The full InChI is InChI=1S/C23H27ClF2N4O3S.ClH/c1-34(32,33)20-12-18(25)16(11-19(20)26)10-15-4-2-3-7-30(23(15)31)17-5-8-29(9-6-17)22-14-27-13-21(24)28-22;/h11-15,17H,2-10H2,1H3;1H/t15-;/m1./s1.
What are the key properties of (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride?
(3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride has a molecular weight of 549.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(6-chloropyrazin-2-yl)piperidin-4-yl]-3-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]azepan-2-one;hydrochloride is sourced from PubChem (CID 161456623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).