2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane

C25H38F2N4O4S — CID 142414602

IUPAC2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane
SMILESCCC(C)(F)F.CCC(CC)S(C)(=O)=O.Cc1ccc(OC2CCN(c3cnc(C)nc3)C2=O)cn1
InChIInChI=1S/C15H16N4O2.C6H14O2S.C4H8F2/c1-10-3-4-13(9-16-10)21-14-5-6-19(15(14)20)12-7-17-11(2)18-8-12;1-4-6(5-2)9(3,7)8;1-3-4(2,5)6/h3-4,7-9,14H,5-6H2,1-2H3;6H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyQMWBSWWDQALYHU-UHFFFAOYSA-N
MW528.67 g/mol
LogP4.94
Rot. Bonds7

About 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane

2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane (PubChem CID 142414602) has the molecular formula C25H38F2N4O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane.

Molecular Properties

Compound Name2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane
PubChem CID142414602
Molecular FormulaC25H38F2N4O4S
Molecular Weight528.67 g/mol
Exact Mass528.26
IUPAC Name2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane
SMILESCCC(C)(F)F.CCC(CC)S(C)(=O)=O.Cc1ccc(OC2CCN(c3cnc(C)nc3)C2=O)cn1
InChIInChI=1S/C15H16N4O2.C6H14O2S.C4H8F2/c1-10-3-4-13(9-16-10)21-14-5-6-19(15(14)20)12-7-17-11(2)18-8-12;1-4-6(5-2)9(3,7)8;1-3-4(2,5)6/h3-4,7-9,14H,5-6H2,1-2H3;6H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyQMWBSWWDQALYHU-UHFFFAOYSA-N
XLogP4.94
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane
CID 142414605
(3R)-3-[[6-[(4-methylphenyl)methyl]-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 167004325
(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one
CID 167004103
4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one
CID 167004120
N,N-dimethyl-2-[3-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]pyrimidin-2-yl]cyclobutyl]acetamide
CID 167004104
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 135306694
1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 122137382
(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]sulfanyl]-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 167004173
ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate
CID 126483218
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxamide
CID 135306629
(3R)-1-[2-(3-methylsulfonylazetidin-1-yl)-3H-azepin-6-yl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 162609038
N,2-diethyl-4-[5-[(3R)-3-[[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]butanamide
CID 167004036

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane?
The IUPAC name of 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane (CID 142414602) is 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane.
What is the SMILES notation for 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane?
The canonical SMILES for 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane is CCC(C)(F)F.CCC(CC)S(C)(=O)=O.Cc1ccc(OC2CCN(c3cnc(C)nc3)C2=O)cn1.
What is the InChIKey of 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane?
The InChIKey is QMWBSWWDQALYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.C6H14O2S.C4H8F2/c1-10-3-4-13(9-16-10)21-14-5-6-19(15(14)20)12-7-17-11(2)18-8-12;1-4-6(5-2)9(3,7)8;1-3-4(2,5)6/h3-4,7-9,14H,5-6H2,1-2H3;6H,4-5H2,1-3H3;3H2,1-2H3.
What are the key properties of 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane?
2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane has a molecular weight of 528.67 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutane;3-[(6-methyl-3-pyridinyl)oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfonylpentane is sourced from PubChem (CID 142414602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).