3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one

C22H24F2N2O4S — CID 162437746

IUPAC3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one
SMILESCOc1cc(F)c(C2CC(=O)N(c3c(C)ccn(C4CCS(=O)CC4)c3=O)C2)c(F)c1
InChIInChI=1S/C22H24F2N2O4S/c1-13-3-6-25(15-4-7-31(29)8-5-15)22(28)21(13)26-12-14(9-19(26)27)20-17(23)10-16(30-2)11-18(20)24/h3,6,10-11,14-15H,4-5,7-9,12H2,1-2H3
InChIKeyMMCJRTQCPDMYAE-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.05
Rot. Bonds4

About 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one

3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one (PubChem CID 162437746) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one
PubChem CID162437746
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Name3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one
SMILESCOc1cc(F)c(C2CC(=O)N(c3c(C)ccn(C4CCS(=O)CC4)c3=O)C2)c(F)c1
InChIInChI=1S/C22H24F2N2O4S/c1-13-3-6-25(15-4-7-31(29)8-5-15)22(28)21(13)26-12-14(9-19(26)27)20-17(23)10-16(30-2)11-18(20)24/h3,6,10-11,14-15H,4-5,7-9,12H2,1-2H3
InChIKeyMMCJRTQCPDMYAE-UHFFFAOYSA-N
XLogP3.05
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclobutyl-3-[(4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methylpyridin-2-one
CID 170370781
3-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxan-4-ylmethyl)pyridin-2-one
CID 170369474
3-[(4R)-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-1-yl]-1,4-dimethylpyridin-2-one
CID 170366841
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide
CID 162437252
3-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
CID 170367470
(4R)-1-(6-cyclopropyl-4-methoxy-2-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 170370379
4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one
CID 162437914
N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319199
6-ethyl-3-[(4R)-4-(2-fluoro-4-methoxy-6-methylphenyl)-2-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
CID 170367683
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(1-hydroxy-3-methoxypropan-2-yl)-4-methylpyridin-2-one;N-methyl-4-(trifluoromethoxy)benzamide
CID 162437472
1-ethyl-3-[4-(4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methylpyridin-2-one
CID 162437725
(4R)-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-1-(3-fluoro-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 170367085

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one?
The IUPAC name of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one (CID 162437746) is 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one.
What is the SMILES notation for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one?
The canonical SMILES for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one is COc1cc(F)c(C2CC(=O)N(c3c(C)ccn(C4CCS(=O)CC4)c3=O)C2)c(F)c1.
What is the InChIKey of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one?
The InChIKey is MMCJRTQCPDMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c1-13-3-6-25(15-4-7-31(29)8-5-15)22(28)21(13)26-12-14(9-19(26)27)20-17(23)10-16(30-2)11-18(20)24/h3,6,10-11,14-15H,4-5,7-9,12H2,1-2H3.
What are the key properties of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one?
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one has a molecular weight of 450.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one is sourced from PubChem (CID 162437746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).