4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide

C54H56F2N10O9S2 — CID 166771039

About 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide

4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide (PubChem CID 166771039) has the molecular formula C54H56F2N10O9S2 and a molecular weight of 1091.23 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide.

Molecular Properties

• Compound Name: 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide
• PubChem CID: 166771039
• Molecular Formula: C54H56F2N10O9S2
• Molecular Weight: 1091.23 g/mol
• Exact Mass: 1090.36
• IUPAC Name: 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@]2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OCCCCCNC(=O)c4c(CS(C)(=O)=O)cc5cn(C)c6c5c4C4=CN(c5ncc(F)cc5F)CC=C4NC6=O)no3)C(C)C)NC2=O)cc1
• InChI: InChI=1S/C54H56F2N10O9S2/c1-28(2)42(52(70)66-24-35(67)20-39(66)48-61-53(71)54(4,62-48)33-12-10-30(11-13-33)47-29(3)59-27-76-47)40-21-41(63-75-40)74-17-9-7-8-15-57-50(68)44-32(26-77(6,72)73)18-31-23-64(5)46-43(31)45(44)36-25-65(16-14-38(36)60-51(46)69)49-37(56)19-34(55)22-58-49/h10-14,18-19,21-23,25,27-28,35,39,42,67H,7-9,15-17,20,24,26H2,1-6H3,(H,57,68)(H,60,69)(H,61,62,71)/t35-,39+,42?,54+/m1/s1
• InChIKey: DIAJOEZJLMSAOA-HZMGRBBQSA-N
• XLogP: 6.43
• TPSA: 243.55 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	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide?

The IUPAC name of 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide (CID 166771039) is 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide.

What is the SMILES notation for 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide?

The canonical SMILES for 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide is Cc1ncsc1-c1ccc([C@]2(C)N=C([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OCCCCCNC(=O)c4c(CS(C)(=O)=O)cc5cn(C)c6c5c4C4=CN(c5ncc(F)cc5F)CC=C4NC6=O)no3)C(C)C)NC2=O)cc1.

What is the InChIKey of 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide?

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

What are the key properties of 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide?

4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide has a molecular weight of 1091.23 g/mol, XLogP of 6.43, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-difluoro-2-pyridinyl)-N-[5-[[5-[1-[(2S,4R)-4-hydroxy-2-[(4S)-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]-11-methyl-15-(methylsulfonylmethyl)-9-oxo-4,8,11-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,10(17),12,14-hexaene-16-carboxamide is sourced from PubChem (CID 166771039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).