1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide

C26H26ClFN4O4S — CID 68807826

IUPAC1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
SMILESCNC1CC(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClFN4O4S/c1-29-19-14-23(32(15-19)26(34)30-18-10-8-17(27)9-11-18)25(33)31-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,35)36/h3-13,19,23,29H,14-15H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyALGOBPWPVJPYBP-UHFFFAOYSA-N
MW545.04 g/mol
LogP4.38
Rot. Bonds6

About 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide

1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide (PubChem CID 68807826) has the molecular formula C26H26ClFN4O4S and a molecular weight of 545.04 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
PubChem CID68807826
Molecular FormulaC26H26ClFN4O4S
Molecular Weight545.04 g/mol
Exact Mass544.13
IUPAC Name1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
SMILESCNC1CC(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClFN4O4S/c1-29-19-14-23(32(15-19)26(34)30-18-10-8-17(27)9-11-18)25(33)31-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,35)36/h3-13,19,23,29H,14-15H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyALGOBPWPVJPYBP-UHFFFAOYSA-N
XLogP4.38
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 16749090
(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 58619595
(2R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-oxopyrrolidine-1,2-dicarboxamide
CID 16749189
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026059
1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
CID 91608323
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 21025982
1-N-(3,4-difluorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21025983
1-N-(4-chlorophenyl)-2-N-[3-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68808032
3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide
CID 90935283
4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid
CID 22181625
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-methyl-1,2-oxazol-3-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68820034

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide (CID 68807826) is 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide is CNC1CC(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide?
The InChIKey is ALGOBPWPVJPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-29-19-14-23(32(15-19)26(34)30-18-10-8-17(27)9-11-18)25(33)31-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,35)36/h3-13,19,23,29H,14-15H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide?
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide has a molecular weight of 545.04 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 68807826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).