N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide

C133H109F7N26O23S — CID 167599494

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide (PubChem CID 167599494) has the molecular formula C133H109F7N26O23S and a molecular weight of 2604.55 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide
• PubChem CID: 167599494
• Molecular Formula: C133H109F7N26O23S
• Molecular Weight: 2604.55 g/mol
• Exact Mass: 2602.78
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide
• SMILES: COc1cccc(-c2oncc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1F.Cc1cncc(-c2oncc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc3ncccc23)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2cnccc12.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccnc2ccccc12.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/2C24H19F2N5O3.C24H21N5O3.C21H18FN3O5.C20H14F2N4O5S.C20H18N4O4/c25-24(26)31-13-17(20(30-31)16-10-11-28-18-9-5-4-8-15(16)18)23(34)29-19(21(32)22(27)33)12-14-6-2-1-3-7-14;25-24(26)31-13-18(20(30-31)17-8-4-7-15-12-28-10-9-16(15)17)23(34)29-19(21(32)22(27)33)11-14-5-2-1-3-6-14;1-29-14-18(21(28-29)17-9-5-11-19-16(17)10-6-12-26-19)24(32)27-20(22(30)23(25)31)13-15-7-3-2-4-8-15;1-29-16-9-5-8-13(17(16)22)19-14(11-24-30-19)21(28)25-15(18(26)20(23)27)10-12-6-3-2-4-7-12;21-20(22)30-13-7-6-11(9-14(13)31-20)15-16(26-32-25-15)19(29)24-12(17(27)18(23)28)8-10-4-2-1-3-5-10;1-12-7-14(10-22-9-12)18-15(11-23-28-18)20(27)24-16(17(25)19(21)26)8-13-5-3-2-4-6-13/h1-11,13,19,24H,12H2,(H2,27,33)(H,29,34);1-10,12-13,19,24H,11H2,(H2,27,33)(H,29,34);2-12,14,20H,13H2,1H3,(H2,25,31)(H,27,32);2-9,11,15H,10H2,1H3,(H2,23,27)(H,25,28);1-7,9,12H,8H2,(H2,23,28)(H,24,29);2-7,9-11,16H,8H2,1H3,(H2,21,26)(H,24,27)
• InChIKey: JNMWSDRHWOYZMO-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 746.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 45
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2604.55
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide (CID 167599494) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide is COc1cccc(-c2oncc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1F.Cc1cncc(-c2oncc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc3ncccc23)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2cnccc12.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccnc2ccccc12.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide?

The InChIKey is JNMWSDRHWOYZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19F2N5O3.C24H21N5O3.C21H18FN3O5.C20H14F2N4O5S.C20H18N4O4/c25-24(26)31-13-17(20(30-31)16-10-11-28-18-9-5-4-8-15(16)18)23(34)29-19(21(32)22(27)33)12-14-6-2-1-3-7-14;25-24(26)31-13-18(20(30-31)17-8-4-7-15-12-28-10-9-16(15)17)23(34)29-19(21(32)22(27)33)11-14-5-2-1-3-6-14;1-29-14-18(21(28-29)17-9-5-11-19-16(17)10-6-12-26-19)24(32)27-20(22(30)23(25)31)13-15-7-3-2-4-8-15;1-29-16-9-5-8-13(17(16)22)19-14(11-24-30-19)21(28)25-15(18(26)20(23)27)10-12-6-3-2-4-7-12;21-20(22)30-13-7-6-11(9-14(13)31-20)15-16(26-32-25-15)19(29)24-12(17(27)18(23)28)8-10-4-2-1-3-5-10;1-12-7-14(10-22-9-12)18-15(11-23-28-18)20(27)24-16(17(25)19(21)26)8-13-5-3-2-4-6-13/h1-11,13,19,24H,12H2,(H2,27,33)(H,29,34);1-10,12-13,19,24H,11H2,(H2,27,33)(H,29,34);2-12,14,20H,13H2,1H3,(H2,25,31)(H,27,32);2-9,11,15H,10H2,1H3,(H2,23,27)(H,25,28);1-7,9,12H,8H2,(H2,23,28)(H,24,29);2-7,9-11,16H,8H2,1H3,(H2,21,26)(H,24,27).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide has a molecular weight of 2604.55 g/mol, XLogP of 13.06, 45 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-5-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-quinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2-oxazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-quinolin-5-ylpyrazole-4-carboxamide is sourced from PubChem (CID 167599494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).