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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate

C95H84F4N20O16S — CID 165001871

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate (PubChem CID 165001871) has the molecular formula C95H84F4N20O16S and a molecular weight of 1869.90 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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate.

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate
• PubChem CID: 165001871
• Molecular Formula: C95H84F4N20O16S
• Molecular Weight: 1869.90 g/mol
• Exact Mass: 1868.60
• 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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate
• SMILES: Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cc3ccccc3cn2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(N2CCN(C(=O)OCc3ccccc3)CC2)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2cnccc12.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C27H30N6O5.C24H19F2N5O3.C24H21N5O3.C20H14F2N4O5S/c1-31-17-21(26(36)29-22(23(34)24(28)35)16-19-8-4-2-5-9-19)25(30-31)32-12-14-33(15-13-32)27(37)38-18-20-10-6-3-7-11-20;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)19-12-16-9-5-6-10-17(16)13-26-19)24(32)27-20(22(30)23(25)31)11-15-7-3-2-4-8-15;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/h2-11,17,22H,12-16,18H2,1H3,(H2,28,35)(H,29,36);1-10,12-13,19,24H,11H2,(H2,27,33)(H,29,34);2-10,12-14,20H,11H2,1H3,(H2,25,31)(H,27,32);1-7,9,12H,8H2,(H2,23,28)(H,24,29)
• InChIKey: IJIYIBUMNICGHD-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 513.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.90
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate?

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate (CID 165001871) 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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate.

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate?

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate is Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cc3ccccc3cn2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(N2CCN(C(=O)OCc3ccccc3)CC2)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2cnccc12.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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate?

The InChIKey is IJIYIBUMNICGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5.C24H19F2N5O3.C24H21N5O3.C20H14F2N4O5S/c1-31-17-21(26(36)29-22(23(34)24(28)35)16-19-8-4-2-5-9-19)25(30-31)32-12-14-33(15-13-32)27(37)38-18-20-10-6-3-7-11-20;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)19-12-16-9-5-6-10-17(16)13-26-19)24(32)27-20(22(30)23(25)31)11-15-7-3-2-4-8-15;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/h2-11,17,22H,12-16,18H2,1H3,(H2,28,35)(H,29,36);1-10,12-13,19,24H,11H2,(H2,27,33)(H,29,34);2-10,12-14,20H,11H2,1H3,(H2,25,31)(H,27,32);1-7,9,12H,8H2,(H2,23,28)(H,24,29).

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate?

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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate has a molecular weight of 1869.90 g/mol, XLogP of 8.12, 31 rotatable bonds, 8 hydrogen bond donors, and 28 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)-3-isoquinolin-3-yl-1-methylpyrazole-4-carboxamide;benzyl 4-[4-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 165001871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).