(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H18F2N4O2S — CID 95139491

IUPAC(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F2N4O2S/c1-13-9-16(31-22-25-7-2-8-26-22)4-5-18(13)27-21(30)14-10-20(29)28(12-14)19-6-3-15(23)11-17(19)24/h2-9,11,14H,10,12H2,1H3,(H,27,30)/t14-/m1/s1
InChIKeyZGQLHZUINIQIQU-CQSZACIVSA-N
MW440.48 g/mol
LogP4.21
Rot. Bonds5

About (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95139491) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95139491
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H18F2N4O2S/c1-13-9-16(31-22-25-7-2-8-26-22)4-5-18(13)27-21(30)14-10-20(29)28(12-14)19-6-3-15(23)11-17(19)24/h2-9,11,14H,10,12H2,1H3,(H,27,30)/t14-/m1/s1
InChIKeyZGQLHZUINIQIQU-CQSZACIVSA-N
XLogP4.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorophenyl)-5-oxo-N-(2-piperidin-1-yl-3-pyridinyl)pyrrolidine-3-carboxamide
CID 55979557
N-(2-acetylphenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42957217
(3S)-1-(2,4-difluorophenyl)-5-oxo-N-(2-pyridin-2-ylsulfanyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 95350696
1-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55618657
1-(2,4-difluorophenyl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46404152
1-(2,4-difluorophenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113190668
N-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113192355
1-(2,4-difluorophenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 46404177
1-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191025
N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 119766390
N-(2,5-diethoxyphenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46404018
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2883840

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 95139491) is (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(Sc2ncccn2)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1.
What is the InChIKey of (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZGQLHZUINIQIQU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-13-9-16(31-22-25-7-2-8-26-22)4-5-18(13)27-21(30)14-10-20(29)28(12-14)19-6-3-15(23)11-17(19)24/h2-9,11,14H,10,12H2,1H3,(H,27,30)/t14-/m1/s1.
What are the key properties of (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,4-difluorophenyl)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95139491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).