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

C25H24ClFN4O6S — CID 11295984

IUPAC(3R,4R)-4-N-(3-chloro-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)cc1Cl
InChIInChI=1S/C25H24ClFN4O6S/c1-37-22-9-6-15(11-19(22)26)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-20(21)27)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
InChIKeyUMGKBNNIXDCAIE-ROUUACIJSA-N
MW563.01 g/mol
LogP2.72
Rot. Bonds7

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

(3R,4R)-4-N-(3-chloro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide (PubChem CID 11295984) has the molecular formula C25H24ClFN4O6S and a molecular weight of 563.01 g/mol. Its IUPAC name is (3R,4R)-4-N-(3-chloro-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-chloro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide
PubChem CID11295984
Molecular FormulaC25H24ClFN4O6S
Molecular Weight563.01 g/mol
Exact Mass562.11
IUPAC Name(3R,4R)-4-N-(3-chloro-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)cc1Cl
InChIInChI=1S/C25H24ClFN4O6S/c1-37-22-9-6-15(11-19(22)26)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-20(21)27)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
InChIKeyUMGKBNNIXDCAIE-ROUUACIJSA-N
XLogP2.72
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R,4R)-1-Methanesulfonyl-pyrrolidine-3,4--dicarboxylic acid 3-[(3-fluoro-4-methoxy-phenyl)-amide] 4-{[2-fluoro-4-(2-oxo-2H-pyridin-1-YL)-phenyl]-amide}
CID 46835134
N-(3-chloro-4-methoxyphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 894133
(3R,4R)-N3-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-N4-(4-methoxyphenyl)-1-(methylsulfonyl)pyrrolidine-3,4-dicarboxamide
CID 11489417
(3R,4R)-N3-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-1-(methylsulfonyl)-N4-(4-(trifluoromethoxy)phenyl)pyrrolidine-3,4-dicarboxamide
CID 11169197
N-(3-chloro-4-methoxyphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 5013933
N-(3-Chloro-4-methoxyphenyl)-1-(3-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 50838032
N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1072832
N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484631
(3R)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7258678
(3S)-N-(3-chloro-4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7258679
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 7943158
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 7943160

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-(3-chloro-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-chloro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide (CID 11295984) is (3R,4R)-4-N-(3-chloro-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-chloro-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-chloro-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)cc1Cl.
What is the InChIKey of (3R,4R)-4-N-(3-chloro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide?
The InChIKey is UMGKBNNIXDCAIE-ROUUACIJSA-N. The full InChI is InChI=1S/C25H24ClFN4O6S/c1-37-22-9-6-15(11-19(22)26)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-20(21)27)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-chloro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide?
(3R,4R)-4-N-(3-chloro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide has a molecular weight of 563.01 g/mol, XLogP of 2.72, 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-chloro-4-methoxyphenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylsulfonylpyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 11295984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).