1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one

C21H22Cl2F2N4O3S — CID 77426616

IUPAC1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(NC2CCN(C3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H22Cl2F2N4O3S/c1-33(31,32)14-9-16(24)19(17(25)10-14)27-18-4-7-29(21(18)30)13-2-5-28(6-3-13)20-15(23)8-12(22)11-26-20/h8-11,13,18,27H,2-7H2,1H3
InChIKeyASGOAMNRXKEYGB-UHFFFAOYSA-N
MW519.40 g/mol
LogP3.75
Rot. Bonds5

About 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one

1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one (PubChem CID 77426616) has the molecular formula C21H22Cl2F2N4O3S and a molecular weight of 519.40 g/mol. Its IUPAC name is 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
PubChem CID77426616
Molecular FormulaC21H22Cl2F2N4O3S
Molecular Weight519.40 g/mol
Exact Mass518.08
IUPAC Name1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(NC2CCN(C3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C21H22Cl2F2N4O3S/c1-33(31,32)14-9-16(24)19(17(25)10-14)27-18-4-7-29(21(18)30)13-2-5-28(6-3-13)20-15(23)8-12(22)11-26-20/h8-11,13,18,27H,2-7H2,1H3
InChIKeyASGOAMNRXKEYGB-UHFFFAOYSA-N
XLogP3.75
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The IUPAC name of 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one (CID 77426616) is 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one is CS(=O)(=O)c1cc(F)c(NC2CCN(C3CCN(c4ncc(Cl)cc4Cl)CC3)C2=O)c(F)c1.
What is the InChIKey of 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The InChIKey is ASGOAMNRXKEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F2N4O3S/c1-33(31,32)14-9-16(24)19(17(25)10-14)27-18-4-7-29(21(18)30)13-2-5-28(6-3-13)20-15(23)8-12(22)11-26-20/h8-11,13,18,27H,2-7H2,1H3.
What are the key properties of 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one has a molecular weight of 519.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]-3-(2,6-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one is sourced from PubChem (CID 77426616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).