8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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
C51H50F2N10O8S2 — CID 166968349
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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([C@@]2(C)N=C([C@@H]3CCCN3C(=O)Cc3cc(OCCCCCNC(=O)c4cc5c(cc4CS(C)(=O)=O)-c4cn(C)c(=O)c6[nH]cc(c46)CN5c4ncc(F)cc4F)no3)NC2=O)cc1
InChIInChI=1S/C51H50F2N10O8S2/c1-28-45(72-27-57-28)29-10-12-32(13-11-29)51(2)50(67)58-46(59-51)39-9-8-15-62(39)42(64)20-34-19-41(60-71-34)70-16-7-5-6-14-54-48(65)35-21-40-36(17-30(35)26-73(4,68)69)37-25-61(3)49(66)44-43(37)31(22-55-44)24-63(40)47-38(53)18-33(52)23-56-47/h10-13,17-19,21-23,25,27,39,55H,5-9,14-16,20,24,26H2,1-4H3,(H,54,65)(H,58,59,67)/t39-,51+/m0/s1
InChIKeyVDMVEIMLRXRCFH-VZYVMXMNSA-N
MW1033.15 g/mol
LogP6.78
Rot. Bonds16
About 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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 166968349) has the molecular formula C51H50F2N10O8S2 and a molecular weight of 1033.15 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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 | 166968349 |
| Molecular Formula | C51H50F2N10O8S2 |
| Molecular Weight | 1033.15 g/mol |
| Exact Mass | 1032.32 |
| IUPAC Name | 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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([C@@]2(C)N=C([C@@H]3CCCN3C(=O)Cc3cc(OCCCCCNC(=O)c4cc5c(cc4CS(C)(=O)=O)-c4cn(C)c(=O)c6[nH]cc(c46)CN5c4ncc(F)cc4F)no3)NC2=O)cc1 |
| InChI | InChI=1S/C51H50F2N10O8S2/c1-28-45(72-27-57-28)29-10-12-32(13-11-29)51(2)50(67)58-46(59-51)39-9-8-15-62(39)42(64)20-34-19-41(60-71-34)70-16-7-5-6-14-54-48(65)35-21-40-36(17-30(35)26-73(4,68)69)37-25-61(3)49(66)44-43(37)31(22-55-44)24-63(40)47-38(53)18-33(52)23-56-47/h10-13,17-19,21-23,25,27,39,55H,5-9,14-16,20,24,26H2,1-4H3,(H,54,65)(H,58,59,67)/t39-,51+/m0/s1 |
| InChIKey | VDMVEIMLRXRCFH-VZYVMXMNSA-N |
| XLogP | 6.78 |
| TPSA | 227.08 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1033.15 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 3 |
| 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)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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 166968349) is 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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([C@@]2(C)N=C([C@@H]3CCCN3C(=O)Cc3cc(OCCCCCNC(=O)c4cc5c(cc4CS(C)(=O)=O)-c4cn(C)c(=O)c6[nH]cc(c46)CN5c4ncc(F)cc4F)no3)NC2=O)cc1.
What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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 VDMVEIMLRXRCFH-VZYVMXMNSA-N. The full InChI is InChI=1S/C51H50F2N10O8S2/c1-28-45(72-27-57-28)29-10-12-32(13-11-29)51(2)50(67)58-46(59-51)39-9-8-15-62(39)42(64)20-34-19-41(60-71-34)70-16-7-5-6-14-54-48(65)35-21-40-36(17-30(35)26-73(4,68)69)37-25-61(3)49(66)44-43(37)31(22-55-44)24-63(40)47-38(53)18-33(52)23-56-47/h10-13,17-19,21-23,25,27,39,55H,5-9,14-16,20,24,26H2,1-4H3,(H,54,65)(H,58,59,67)/t39-,51+/m0/s1.
What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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 1033.15 g/mol, XLogP of 6.78, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-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 166968349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166968349 — identifiers, structure, computed properties (public domain)
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