3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one

C28H31F2N5O3S — CID 77297949

IUPAC3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one
SMILESCc1ccccc1-c1cnc(N2CCC(N3CCCC(Nc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)cn1
InChIInChI=1S/C28H31F2N5O3S/c1-18-6-3-4-7-20(18)25-16-32-27(17-31-25)34-12-9-19(10-13-34)35-11-5-8-23(28(35)36)33-24-14-22(30)26(15-21(24)29)39(2,37)38/h3-4,6-7,14-17,19,23,33H,5,8-13H2,1-2H3
InChIKeyPCTMFNCUVUMWJH-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.21
Rot. Bonds6

About 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one

3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one (PubChem CID 77297949) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one
PubChem CID77297949
Molecular FormulaC28H31F2N5O3S
Molecular Weight555.65 g/mol
Exact Mass555.21
IUPAC Name3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one
SMILESCc1ccccc1-c1cnc(N2CCC(N3CCCC(Nc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)cn1
InChIInChI=1S/C28H31F2N5O3S/c1-18-6-3-4-7-20(18)25-16-32-27(17-31-25)34-12-9-19(10-13-34)35-11-5-8-23(28(35)36)33-24-14-22(30)26(15-21(24)29)39(2,37)38/h3-4,6-7,14-17,19,23,33H,5,8-13H2,1-2H3
InChIKeyPCTMFNCUVUMWJH-UHFFFAOYSA-N
XLogP4.21
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one?
The IUPAC name of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one (CID 77297949) is 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one is Cc1ccccc1-c1cnc(N2CCC(N3CCCC(Nc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)cn1.
What is the InChIKey of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one?
The InChIKey is PCTMFNCUVUMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-18-6-3-4-7-20(18)25-16-32-27(17-31-25)34-12-9-19(10-13-34)35-11-5-8-23(28(35)36)33-24-14-22(30)26(15-21(24)29)39(2,37)38/h3-4,6-7,14-17,19,23,33H,5,8-13H2,1-2H3.
What are the key properties of 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one?
3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one has a molecular weight of 555.65 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylsulfonylanilino)-1-[1-[5-(2-methylphenyl)pyrazin-2-yl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 77297949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).