(3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide

C25H24F2N4O6S — CID 46835134

IUPAC(3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F
InChIInChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1
InChIKeyJORQWQCWRYRBEL-ROUUACIJSA-N
MW546.55 g/mol
LogP2.21
Rot. Bonds7

About (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide

(3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide (PubChem CID 46835134) has the molecular formula C25H24F2N4O6S and a molecular weight of 546.55 g/mol. Its IUPAC name is (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide
PubChem CID46835134
Molecular FormulaC25H24F2N4O6S
Molecular Weight546.55 g/mol
Exact Mass546.14
IUPAC Name(3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F
InChIInChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1
InChIKeyJORQWQCWRYRBEL-ROUUACIJSA-N
XLogP2.21
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-N3-(3-chloro-4-methoxyphenyl)-N4-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-1-(methylsulfonyl)pyrrolidine-3,4-dicarboxamide
CID 11295984
N-(2,4-difluorophenyl)[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide
CID 647182
5-Oxo-1-(4-propoxy-phenyl)-pyrrolidine-3-carboxylic acid (2-fluoro-phenyl)-amide
CID 649467
1-(4-methoxyphenyl)-5-oxo-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 6493216
(3R,4R)-N3-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-N4-(4-methoxyphenyl)-1-(methylsulfonyl)pyrrolidine-3,4-dicarboxamide
CID 11489417
1-(2-fluorophenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16305891
N-(2-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}ethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 16029811
1-(4-methoxyphenyl)-5-oxo-N-{2-[(4-phenylpiperazin-1-yl)sulfonyl]ethyl}pyrrolidine-3-carboxamide
CID 16029881
1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 655075
N-(2-fluorophenyl)-1-(4-isopropoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 2947129
1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2981607
N-(4-acetamidophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920874

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide (CID 46835134) is (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide is COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F.
What is the InChIKey of (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide?
The InChIKey is JORQWQCWRYRBEL-ROUUACIJSA-N. The full InChI is InChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1.
What are the key properties of (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide?
(3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide has a molecular weight of 546.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-N-(3-fluoro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 46835134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).