1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one

C23H21F3N4O3S — CID 130342894

IUPAC1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one
SMILESCS(=O)c1ccc(Oc2ccc(Nc3ccc(C(F)(F)F)cn3)cc2CN2CCCC2=O)cn1
InChIInChI=1S/C23H21F3N4O3S/c1-34(32)21-9-6-18(13-28-21)33-19-7-5-17(11-15(19)14-30-10-2-3-22(30)31)29-20-8-4-16(12-27-20)23(24,25)26/h4-9,11-13H,2-3,10,14H2,1H3,(H,27,29)
InChIKeyFLMBIJSDGDLVBM-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.89
Rot. Bonds7

About 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one

1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one (PubChem CID 130342894) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one
PubChem CID130342894
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one
SMILESCS(=O)c1ccc(Oc2ccc(Nc3ccc(C(F)(F)F)cn3)cc2CN2CCCC2=O)cn1
InChIInChI=1S/C23H21F3N4O3S/c1-34(32)21-9-6-18(13-28-21)33-19-7-5-17(11-15(19)14-30-10-2-3-22(30)31)29-20-8-4-16(12-27-20)23(24,25)26/h4-9,11-13H,2-3,10,14H2,1H3,(H,27,29)
InChIKeyFLMBIJSDGDLVBM-UHFFFAOYSA-N
XLogP4.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one (CID 130342894) is 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one is CS(=O)c1ccc(Oc2ccc(Nc3ccc(C(F)(F)F)cn3)cc2CN2CCCC2=O)cn1.
What is the InChIKey of 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is FLMBIJSDGDLVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c1-34(32)21-9-6-18(13-28-21)33-19-7-5-17(11-15(19)14-30-10-2-3-22(30)31)29-20-8-4-16(12-27-20)23(24,25)26/h4-9,11-13H,2-3,10,14H2,1H3,(H,27,29).
What are the key properties of 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one?
1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 490.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(6-methylsulfinyl-3-pyridinyl)oxy]-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 130342894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).