N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide
C109H91F9N20O20 — CID 161496365
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide
SMILESCOc1cccc(-c2nc(C)oc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1F.Cc1nc(-c2c(F)cccc2F)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)o1.Cc1nc(-c2ccccc2F)c(C(=O)NC(Cc2ccc(F)cc2)C(=O)C(N)=O)o1.Cn1cc2cccc(-c3nn(C(F)F)cc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)c2n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2ocnc12
InChIInChI=1S/C23H20F2N6O3.C22H17F2N5O4.C22H20FN3O5.2C21H17F2N3O4/c1-30-11-14-8-5-9-15(18(14)28-30)19-16(12-31(29-19)23(24)25)22(34)27-17(20(32)21(26)33)10-13-6-3-2-4-7-13;23-22(24)29-10-14(17(28-29)13-7-4-8-16-18(13)26-11-33-16)21(32)27-15(19(30)20(25)31)9-12-5-2-1-3-6-12;1-12-25-18(14-9-6-10-16(30-2)17(14)23)20(31-12)22(29)26-15(19(27)21(24)28)11-13-7-4-3-5-8-13;1-11-25-17(16-13(22)8-5-9-14(16)23)19(30-11)21(29)26-15(18(27)20(24)28)10-12-6-3-2-4-7-12;1-11-25-17(14-4-2-3-5-15(14)23)19(30-11)21(29)26-16(18(27)20(24)28)10-12-6-8-13(22)9-7-12/h2-9,11-12,17,23H,10H2,1H3,(H2,26,33)(H,27,34);1-8,10-11,15,22H,9H2,(H2,25,31)(H,27,32);3-10,15H,11H2,1-2H3,(H2,24,28)(H,26,29);2-9,15H,10H2,1H3,(H2,24,28)(H,26,29);2-9,16H,10H2,1H3,(H2,24,28)(H,26,29)
InChIKeyWGGKNGPDUHHJCU-UHFFFAOYSA-N
MW2172.03 g/mol
LogP11.55
Rot. Bonds38
About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 161496365) has the molecular formula C109H91F9N20O20 and a molecular weight of 2172.03 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide.
Molecular Properties
| Compound Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide |
|---|---|
| PubChem CID | 161496365 |
| Molecular Formula | C109H91F9N20O20 |
| Molecular Weight | 2172.03 g/mol |
| Exact Mass | 2170.66 |
| IUPAC Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide |
| SMILES | COc1cccc(-c2nc(C)oc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1F.Cc1nc(-c2c(F)cccc2F)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)o1.Cc1nc(-c2ccccc2F)c(C(=O)NC(Cc2ccc(F)cc2)C(=O)C(N)=O)o1.Cn1cc2cccc(-c3nn(C(F)F)cc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)c2n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2ocnc12 |
| InChI | InChI=1S/C23H20F2N6O3.C22H17F2N5O4.C22H20FN3O5.2C21H17F2N3O4/c1-30-11-14-8-5-9-15(18(14)28-30)19-16(12-31(29-19)23(24)25)22(34)27-17(20(32)21(26)33)10-13-6-3-2-4-7-13;23-22(24)29-10-14(17(28-29)13-7-4-8-16-18(13)26-11-33-16)21(32)27-15(19(30)20(25)31)9-12-5-2-1-3-6-12;1-12-25-18(14-9-6-10-16(30-2)17(14)23)20(31-12)22(29)26-15(19(27)21(24)28)11-13-7-4-3-5-8-13;1-11-25-17(16-13(22)8-5-9-14(16)23)19(30-11)21(29)26-15(18(27)20(24)28)10-12-6-3-2-4-7-12;1-11-25-17(14-4-2-3-5-15(14)23)19(30-11)21(29)26-16(18(27)20(24)28)10-12-6-8-13(22)9-7-12/h2-9,11-12,17,23H,10H2,1H3,(H2,26,33)(H,27,34);1-8,10-11,15,22H,9H2,(H2,25,31)(H,27,32);3-10,15H,11H2,1-2H3,(H2,24,28)(H,26,29);2-9,15H,10H2,1H3,(H2,24,28)(H,26,29);2-9,16H,10H2,1H3,(H2,24,28)(H,26,29) |
| InChIKey | WGGKNGPDUHHJCU-UHFFFAOYSA-N |
| XLogP | 11.55 |
| TPSA | 613.11 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 158 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2172.03 |
| LogP ≤ 5 | 11.55 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 30 |
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)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide (CID 161496365) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide is COc1cccc(-c2nc(C)oc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1F.Cc1nc(-c2c(F)cccc2F)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)o1.Cc1nc(-c2ccccc2F)c(C(=O)NC(Cc2ccc(F)cc2)C(=O)C(N)=O)o1.Cn1cc2cccc(-c3nn(C(F)F)cc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)c2n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2ocnc12.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is WGGKNGPDUHHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3.C22H17F2N5O4.C22H20FN3O5.2C21H17F2N3O4/c1-30-11-14-8-5-9-15(18(14)28-30)19-16(12-31(29-19)23(24)25)22(34)27-17(20(32)21(26)33)10-13-6-3-2-4-7-13;23-22(24)29-10-14(17(28-29)13-7-4-8-16-18(13)26-11-33-16)21(32)27-15(19(30)20(25)31)9-12-5-2-1-3-6-12;1-12-25-18(14-9-6-10-16(30-2)17(14)23)20(31-12)22(29)26-15(19(27)21(24)28)11-13-7-4-3-5-8-13;1-11-25-17(16-13(22)8-5-9-14(16)23)19(30-11)21(29)26-15(18(27)20(24)28)10-12-6-3-2-4-7-12;1-11-25-17(14-4-2-3-5-15(14)23)19(30-11)21(29)26-16(18(27)20(24)28)10-12-6-8-13(22)9-7-12/h2-9,11-12,17,23H,10H2,1H3,(H2,26,33)(H,27,34);1-8,10-11,15,22H,9H2,(H2,25,31)(H,27,32);3-10,15H,11H2,1-2H3,(H2,24,28)(H,26,29);2-9,15H,10H2,1H3,(H2,24,28)(H,26,29);2-9,16H,10H2,1H3,(H2,24,28)(H,26,29).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 2172.03 g/mol, XLogP of 11.55, 38 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylindazol-7-yl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,6-difluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-fluoro-3-methoxyphenyl)-2-methyl-1,3-oxazole-5-carboxamide;N-[4-amino-1-(4-fluorophenyl)-3,4-dioxobutan-2-yl]-4-(2-fluorophenyl)-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 161496365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161496365 — identifiers, structure, computed properties (public domain)
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