acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate

C92H92F12N8O19S2 — CID 159591759

About acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate

acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 159591759) has the molecular formula C92H92F12N8O19S2 and a molecular weight of 1905.89 g/mol. Its IUPAC name is acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 159591759
• Molecular Formula: C92H92F12N8O19S2
• Molecular Weight: 1905.89 g/mol
• Exact Mass: 1904.57
• IUPAC Name: acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: C.C.CC(=O)O.COC(=O)C1CC(=O)NC1c1ccc(F)cc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccc(F)cc1F.Cc1ccc(S)cc1.N.N[C@H]1CC(=O)NC1c1ccc(F)cc1F.O=C1C=CC(=O)O1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2F)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)C(c2ccc(F)cc2F)N1.O=Cc1ccc(F)cc1F
• InChI: InChI=1S/C19H17F2NO3S.C18H16F2N2O3.C12H11F2NO3.C11H9F2NO3.C10H10F2N2O.C7H4F2O.C7H8S.C4H2O3.C2H4O2.2CH4.H3N/c1-11-3-6-13(7-4-11)26-19(18(24)25-2)10-16(23)22-17(19)14-8-5-12(20)9-15(14)21;19-12-6-7-13(14(20)8-12)17-15(9-16(23)22-17)21-18(24)25-10-11-4-2-1-3-5-11;1-18-12(17)8-5-10(16)15-11(8)7-3-2-6(13)4-9(7)14;12-5-1-2-6(8(13)3-5)10-7(11(16)17)4-9(15)14-10;11-5-1-2-6(7(12)3-5)10-8(13)4-9(15)14-10;8-6-2-1-5(4-10)7(9)3-6;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;;;/h3-9,17H,10H2,1-2H3,(H,22,23);1-8,15,17H,9-10H2,(H,21,24)(H,22,23);2-4,8,11H,5H2,1H3,(H,15,16);1-3,7,10H,4H2,(H,14,15)(H,16,17);1-3,8,10H,4,13H2,(H,14,15);1-4H;2-5,8H,1H3;1-2H;1H3,(H,3,4);2*1H4;1H3/t17?,19-;15-,17?;;7-,10?;8-,10?;;;;;;;/m10.00......./s1
• InChIKey: KRBXPKPGHSGMJM-WYDAOSIISA-N
• XLogP: 14.97
• TPSA: 432.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.89
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 159591759) is acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate is C.C.CC(=O)O.COC(=O)C1CC(=O)NC1c1ccc(F)cc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccc(F)cc1F.Cc1ccc(S)cc1.N.N[C@H]1CC(=O)NC1c1ccc(F)cc1F.O=C1C=CC(=O)O1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2F)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)C(c2ccc(F)cc2F)N1.O=Cc1ccc(F)cc1F.

What is the InChIKey of acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is KRBXPKPGHSGMJM-WYDAOSIISA-N. The full InChI is InChI=1S/C19H17F2NO3S.C18H16F2N2O3.C12H11F2NO3.C11H9F2NO3.C10H10F2N2O.C7H4F2O.C7H8S.C4H2O3.C2H4O2.2CH4.H3N/c1-11-3-6-13(7-4-11)26-19(18(24)25-2)10-16(23)22-17(19)14-8-5-12(20)9-15(14)21;19-12-6-7-13(14(20)8-12)17-15(9-16(23)22-17)21-18(24)25-10-11-4-2-1-3-5-11;1-18-12(17)8-5-10(16)15-11(8)7-3-2-6(13)4-9(7)14;12-5-1-2-6(8(13)3-5)10-7(11(16)17)4-9(15)14-10;11-5-1-2-6(7(12)3-5)10-8(13)4-9(15)14-10;8-6-2-1-5(4-10)7(9)3-6;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;;;/h3-9,17H,10H2,1-2H3,(H,22,23);1-8,15,17H,9-10H2,(H,21,24)(H,22,23);2-4,8,11H,5H2,1H3,(H,15,16);1-3,7,10H,4H2,(H,14,15)(H,16,17);1-3,8,10H,4,13H2,(H,14,15);1-4H;2-5,8H,1H3;1-2H;1H3,(H,3,4);2*1H4;1H3/t17?,19-;15-,17?;;7-,10?;8-,10?;;;;;;;/m10.00......./s1.

What are the key properties of acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate?

acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1905.89 g/mol, XLogP of 14.97, 14 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 159591759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).