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

C20H22ClF2N5O3S — CID 54671365

IUPAC(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(N[C@H]2CCN(C3CCN(c4ncc(Cl)cn4)CC3)C2=O)cc1F
InChIInChI=1S/C20H22ClF2N5O3S/c1-32(30,31)18-9-14(22)17(8-15(18)23)26-16-4-7-28(19(16)29)13-2-5-27(6-3-13)20-24-10-12(21)11-25-20/h8-11,13,16,26H,2-7H2,1H3/t16-/m0/s1
InChIKeyKJNKPVUIVIGYAY-INIZCTEOSA-N
MW485.94 g/mol
LogP2.49
Rot. Bonds5

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

(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one (PubChem CID 54671365) has the molecular formula C20H22ClF2N5O3S and a molecular weight of 485.94 g/mol. Its IUPAC name is (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
PubChem CID54671365
Molecular FormulaC20H22ClF2N5O3S
Molecular Weight485.94 g/mol
Exact Mass485.11
IUPAC Name(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(F)c(N[C@H]2CCN(C3CCN(c4ncc(Cl)cn4)CC3)C2=O)cc1F
InChIInChI=1S/C20H22ClF2N5O3S/c1-32(30,31)18-9-14(22)17(8-15(18)23)26-16-4-7-28(19(16)29)13-2-5-27(6-3-13)20-24-10-12(21)11-25-20/h8-11,13,16,26H,2-7H2,1H3/t16-/m0/s1
InChIKeyKJNKPVUIVIGYAY-INIZCTEOSA-N
XLogP2.49
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one (CID 54671365) is (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one is CS(=O)(=O)c1cc(F)c(N[C@H]2CCN(C3CCN(c4ncc(Cl)cn4)CC3)C2=O)cc1F.
What is the InChIKey of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The InChIKey is KJNKPVUIVIGYAY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClF2N5O3S/c1-32(30,31)18-9-14(22)17(8-15(18)23)26-16-4-7-28(19(16)29)13-2-5-27(6-3-13)20-24-10-12(21)11-25-20/h8-11,13,16,26H,2-7H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
(3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one has a molecular weight of 485.94 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)pyrrolidin-2-one is sourced from PubChem (CID 54671365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).