8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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

C54H56F2N10O9S2 — CID 163407790

About 8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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 163407790) has the molecular formula C54H56F2N10O9S2 and a molecular weight of 1091.23 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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: 163407790
• Molecular Formula: C54H56F2N10O9S2
• Molecular Weight: 1091.23 g/mol
• Exact Mass: 1090.36
• IUPAC Name: 8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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([C@H]3C[C@@H](O)CN3C(=O)[C@H](c3cc(OCCCCCNC(=O)c4cc5c(cc4CS(C)(=O)=O)-c4cn(C)c(=O)c6[nH]cc(c46)CN5c4ncc(F)cc4F)no3)C(C)C)NC2=O)cc1
• InChI: InChI=1S/C54H56F2N10O9S2/c1-28(2)44(51(69)66-24-35(67)18-41(66)48-61-53(71)54(4,62-48)33-12-10-30(11-13-33)47-29(3)60-27-76-47)42-20-43(63-75-42)74-15-9-7-8-14-57-50(68)36-19-40-37(16-31(36)26-77(6,72)73)38-25-64(5)52(70)46-45(38)32(21-58-46)23-65(40)49-39(56)17-34(55)22-59-49/h10-13,16-17,19-22,25,27-28,35,41,44,58,67H,7-9,14-15,18,23-24,26H2,1-6H3,(H,57,68)(H,61,62,71)/t35-,41-,44+,54?/m1/s1
• InChIKey: SDAVNUYOWAVNNJ-WBTBCHDUSA-N
• XLogP: 6.95
• TPSA: 247.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.23
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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 163407790) is 8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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([C@H]3C[C@@H](O)CN3C(=O)[C@H](c3cc(OCCCCCNC(=O)c4cc5c(cc4CS(C)(=O)=O)-c4cn(C)c(=O)c6[nH]cc(c46)CN5c4ncc(F)cc4F)no3)C(C)C)NC2=O)cc1.

What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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 SDAVNUYOWAVNNJ-WBTBCHDUSA-N. The full InChI is InChI=1S/C54H56F2N10O9S2/c1-28(2)44(51(69)66-24-35(67)18-41(66)48-61-53(71)54(4,62-48)33-12-10-30(11-13-33)47-29(3)60-27-76-47)42-20-43(63-75-42)74-15-9-7-8-14-57-50(68)36-19-40-37(16-31(36)26-77(6,72)73)38-25-64(5)52(70)46-45(38)32(21-58-46)23-65(40)49-39(56)17-34(55)22-59-49/h10-13,16-17,19-22,25,27-28,35,41,44,58,67H,7-9,14-15,18,23-24,26H2,1-6H3,(H,57,68)(H,61,62,71)/t35-,41-,44+,54?/m1/s1.

What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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 1091.23 g/mol, XLogP of 6.95, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[(2S)-1-[(2R,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]-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 163407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).