2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one

C20H19FN4O3S — CID 136850595

IUPAC2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC[C@@H](c2nc(-c3ccccn3)cc(=O)[nH]2)C1
InChIInChI=1S/C20H19FN4O3S/c1-13-10-15(21)5-6-18(13)29(27,28)25-9-7-14(12-25)20-23-17(11-19(26)24-20)16-4-2-3-8-22-16/h2-6,8,10-11,14H,7,9,12H2,1H3,(H,23,24,26)/t14-/m1/s1
InChIKeyYLYKCRADENCSDZ-CQSZACIVSA-N
MW414.46 g/mol
LogP2.46
Rot. Bonds4

About 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one

2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136850595) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID136850595
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC[C@@H](c2nc(-c3ccccn3)cc(=O)[nH]2)C1
InChIInChI=1S/C20H19FN4O3S/c1-13-10-15(21)5-6-18(13)29(27,28)25-9-7-14(12-25)20-23-17(11-19(26)24-20)16-4-2-3-8-22-16/h2-6,8,10-11,14H,7,9,12H2,1H3,(H,23,24,26)/t14-/m1/s1
InChIKeyYLYKCRADENCSDZ-CQSZACIVSA-N
XLogP2.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850379
2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136850811
2-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 136539939
2-[(3S)-1-(2-oxo-1H-pyridine-4-carbonyl)pyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682322
N-[6-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-pyridinyl]pyrazin-2-amine
CID 110093962
4-pyridin-2-yl-2-[(3R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136735357
2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881140
2-[1-[4-(2-fluorophenoxy)butanoyl]piperidin-4-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136820889
2-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]oxyquinoxaline
CID 126854612
2-[(3R)-1-(3-pyrazol-1-ylpropanoyl)pyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682319
4-pyridin-2-yl-2-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136821000

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one (CID 136850595) is 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one is Cc1cc(F)ccc1S(=O)(=O)N1CC[C@@H](c2nc(-c3ccccn3)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is YLYKCRADENCSDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-13-10-15(21)5-6-18(13)29(27,28)25-9-7-14(12-25)20-23-17(11-19(26)24-20)16-4-2-3-8-22-16/h2-6,8,10-11,14H,7,9,12H2,1H3,(H,23,24,26)/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one?
2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 414.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136850595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).