(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane

C27H33FN4O3S — CID 142414546

IUPAC(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane
SMILESCCC(CC)S(C)=O.Cc1ncc(N2CC[C@@H](Cc3ccc(Oc4ccc(F)cc4)nc3)C2=O)cn1
InChIInChI=1S/C21H19FN4O2.C6H14OS/c1-14-23-12-18(13-24-14)26-9-8-16(21(26)27)10-15-2-7-20(25-11-15)28-19-5-3-17(22)4-6-19;1-4-6(5-2)8(3)7/h2-7,11-13,16H,8-10H2,1H3;6H,4-5H2,1-3H3/t16-;/m0./s1
InChIKeyMHOQSISZGITMNH-NTISSMGPSA-N
MW512.65 g/mol
LogP5.26
Rot. Bonds8

About (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane

(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane (PubChem CID 142414546) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane.

Molecular Properties

Compound Name(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane
PubChem CID142414546
Molecular FormulaC27H33FN4O3S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC Name(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane
SMILESCCC(CC)S(C)=O.Cc1ncc(N2CC[C@@H](Cc3ccc(Oc4ccc(F)cc4)nc3)C2=O)cn1
InChIInChI=1S/C21H19FN4O2.C6H14OS/c1-14-23-12-18(13-24-14)26-9-8-16(21(26)27)10-15-2-7-20(25-11-15)28-19-5-3-17(22)4-6-19;1-4-6(5-2)8(3)7/h2-7,11-13,16H,8-10H2,1H3;6H,4-5H2,1-3H3/t16-;/m0./s1
InChIKeyMHOQSISZGITMNH-NTISSMGPSA-N
XLogP5.26
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(3S)-3-[(6-fluoro-3-pyridinyl)methyl]-1-(6-pyridin-4-yl-3-pyridinyl)pyrrolidin-2-one
CID 177188686
(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 142414513
N,2-diethyl-4-[5-[(3R)-3-[[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]butanamide
CID 167004036
(2S)-2-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119847800
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
1-[6-(4-fluorophenoxy)-3-pyridinyl]propan-2-amine
CID 80640056
(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
CID 98258923
(3R)-3-[[6-[(4-methylphenyl)methyl]-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 167004325
8-fluoro-6-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 118417796
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94080020
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253880

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane?
The IUPAC name of (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane (CID 142414546) is (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane.
What is the SMILES notation for (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane?
The canonical SMILES for (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane is CCC(CC)S(C)=O.Cc1ncc(N2CC[C@@H](Cc3ccc(Oc4ccc(F)cc4)nc3)C2=O)cn1.
What is the InChIKey of (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane?
The InChIKey is MHOQSISZGITMNH-NTISSMGPSA-N. The full InChI is InChI=1S/C21H19FN4O2.C6H14OS/c1-14-23-12-18(13-24-14)26-9-8-16(21(26)27)10-15-2-7-20(25-11-15)28-19-5-3-17(22)4-6-19;1-4-6(5-2)8(3)7/h2-7,11-13,16H,8-10H2,1H3;6H,4-5H2,1-3H3/t16-;/m0./s1.
What are the key properties of (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane?
(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane has a molecular weight of 512.65 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;3-methylsulfinylpentane is sourced from PubChem (CID 142414546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).