8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
C57H68F2N10O8S2 — CID 142572419
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
SMILESCc1ncsc1-c1ccc(C2(C)N=C(C3CC(O)CN3C(=O)C(NC(=O)CCCCCCCCCCNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3ncc(F)cc3F)C(C)(C)C)NO2)cc1
InChIInChI=1S/C57H68F2N10O8S2/c1-33-49(78-32-63-33)34-17-19-37(20-18-34)57(5)65-51(66-77-57)45-24-39(70)29-69(45)55(74)50(56(2,3)4)64-46(71)16-14-12-10-8-9-11-13-15-21-60-53(72)40-25-44-41(22-35(40)31-79(7,75)76)42-30-67(6)54(73)48-47(42)36(26-61-48)28-68(44)52-43(59)23-38(58)27-62-52/h17-20,22-23,25-27,30,32,39,45,50,61,70H,8-16,21,24,28-29,31H2,1-7H3,(H,60,72)(H,64,71)(H,65,66)
InChIKeyDRDZJNWSSQMVGX-UHFFFAOYSA-N
MW1123.36 g/mol
LogP8.37
Rot. Bonds20
About 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (PubChem CID 142572419) has the molecular formula C57H68F2N10O8S2 and a molecular weight of 1123.36 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.
Molecular Properties
| Compound Name | 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide |
|---|---|
| PubChem CID | 142572419 |
| Molecular Formula | C57H68F2N10O8S2 |
| Molecular Weight | 1123.36 g/mol |
| Exact Mass | 1122.46 |
| IUPAC Name | 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide |
| SMILES | Cc1ncsc1-c1ccc(C2(C)N=C(C3CC(O)CN3C(=O)C(NC(=O)CCCCCCCCCCNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3ncc(F)cc3F)C(C)(C)C)NO2)cc1 |
| InChI | InChI=1S/C57H68F2N10O8S2/c1-33-49(78-32-63-33)34-17-19-37(20-18-34)57(5)65-51(66-77-57)45-24-39(70)29-69(45)55(74)50(56(2,3)4)64-46(71)16-14-12-10-8-9-11-13-15-21-60-53(72)40-25-44-41(22-35(40)31-79(7,75)76)42-30-67(6)54(73)48-47(42)36(26-61-48)28-68(44)52-43(59)23-38(58)27-62-52/h17-20,22-23,25-27,30,32,39,45,50,61,70H,8-16,21,24,28-29,31H2,1-7H3,(H,60,72)(H,64,71)(H,65,66) |
| InChIKey | DRDZJNWSSQMVGX-UHFFFAOYSA-N |
| XLogP | 8.37 |
| TPSA | 233.31 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 79 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1123.36 |
| LogP ≤ 5 | 8.37 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (CID 142572419) is 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.
What is the SMILES notation for 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The canonical SMILES for 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is Cc1ncsc1-c1ccc(C2(C)N=C(C3CC(O)CN3C(=O)C(NC(=O)CCCCCCCCCCNC(=O)c3cc4c(cc3CS(C)(=O)=O)-c3cn(C)c(=O)c5[nH]cc(c35)CN4c3ncc(F)cc3F)C(C)(C)C)NO2)cc1.
What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The InChIKey is DRDZJNWSSQMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68F2N10O8S2/c1-33-49(78-32-63-33)34-17-19-37(20-18-34)57(5)65-51(66-77-57)45-24-39(70)29-69(45)55(74)50(56(2,3)4)64-46(71)16-14-12-10-8-9-11-13-15-21-60-53(72)40-25-44-41(22-35(40)31-79(7,75)76)42-30-67(6)54(73)48-47(42)36(26-61-48)28-68(44)52-43(59)23-38(58)27-62-52/h17-20,22-23,25-27,30,32,39,45,50,61,70H,8-16,21,24,28-29,31H2,1-7H3,(H,60,72)(H,64,71)(H,65,66).
What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide has a molecular weight of 1123.36 g/mol, XLogP of 8.37, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluoro-2-pyridinyl)-N-[11-[[1-[4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is sourced from PubChem (CID 142572419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 142572419 — identifiers, structure, computed properties (public domain)
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