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

C24H28F2N4O4S — CID 67470532

IUPAC(3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCC(=O)c1ccc(N2CCC(N3CCC[C@H](Nc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C24H28F2N4O4S/c1-15(31)16-5-6-23(27-14-16)29-10-7-17(8-11-29)30-9-3-4-20(24(30)32)28-21-12-19(26)22(13-18(21)25)35(2,33)34/h5-6,12-14,17,20,28H,3-4,7-11H2,1-2H3/t20-/m0/s1
InChIKeyFIWAMYXFRCHGII-FQEVSTJZSA-N
MW506.58 g/mol
LogP3.04
Rot. Bonds6

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

(3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one (PubChem CID 67470532) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
PubChem CID67470532
Molecular FormulaC24H28F2N4O4S
Molecular Weight506.58 g/mol
Exact Mass506.18
IUPAC Name(3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCC(=O)c1ccc(N2CCC(N3CCC[C@H](Nc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1
InChIInChI=1S/C24H28F2N4O4S/c1-15(31)16-5-6-23(27-14-16)29-10-7-17(8-11-29)30-9-3-4-20(24(30)32)28-21-12-19(26)22(13-18(21)25)35(2,33)34/h5-6,12-14,17,20,28H,3-4,7-11H2,1-2H3/t20-/m0/s1
InChIKeyFIWAMYXFRCHGII-FQEVSTJZSA-N
XLogP3.04
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.04
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-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
The IUPAC name of (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one (CID 67470532) is (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one.
What is the SMILES notation for (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
The canonical SMILES for (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one is CC(=O)c1ccc(N2CCC(N3CCC[C@H](Nc4cc(F)c(S(C)(=O)=O)cc4F)C3=O)CC2)nc1.
What is the InChIKey of (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
The InChIKey is FIWAMYXFRCHGII-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c1-15(31)16-5-6-23(27-14-16)29-10-7-17(8-11-29)30-9-3-4-20(24(30)32)28-21-12-19(26)22(13-18(21)25)35(2,33)34/h5-6,12-14,17,20,28H,3-4,7-11H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one?
(3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one has a molecular weight of 506.58 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-acetyl-2-pyridinyl)piperidin-4-yl]-3-(2,5-difluoro-4-methylsulfonylanilino)piperidin-2-one is sourced from PubChem (CID 67470532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).