8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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

C55H57F2N11O9S2 — CID 142572453

About 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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 142572453) has the molecular formula C55H57F2N11O9S2 and a molecular weight of 1118.26 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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: 142572453
• Molecular Formula: C55H57F2N11O9S2
• Molecular Weight: 1118.26 g/mol
• Exact Mass: 1117.38
• IUPAC Name: 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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(OCCN4CC[C@H](NC(=O)c5cc6c(cc5CS(C)(=O)=O)-c5cn(C)c(=O)c7[nH]cc(c57)CN6c5ncc(F)cc5F)C4)no3)C(C)C)NC2=O)cc1
• InChI: InChI=1S/C55H57F2N11O9S2/c1-28(2)45(52(71)68-24-36(69)17-42(68)49-62-54(73)55(4,63-49)33-9-7-30(8-10-33)48-29(3)60-27-78-48)43-19-44(64-77-43)76-14-13-66-12-11-35(23-66)61-51(70)37-18-41-38(15-31(37)26-79(6,74)75)39-25-65(5)53(72)47-46(39)32(20-58-47)22-67(41)50-40(57)16-34(56)21-59-50/h7-10,15-16,18-21,25,27-28,35-36,42,45,58,69H,11-14,17,22-24,26H2,1-6H3,(H,61,70)(H,62,63,73)/t35-,36+,42+,45+,55?/m0/s1
• InChIKey: UUSCGHPEWHOEEO-KORNUOFUSA-N
• XLogP: 5.85
• TPSA: 250.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.26
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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 142572453) is 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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(OCCN4CC[C@H](NC(=O)c5cc6c(cc5CS(C)(=O)=O)-c5cn(C)c(=O)c7[nH]cc(c57)CN6c5ncc(F)cc5F)C4)no3)C(C)C)NC2=O)cc1.

What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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 UUSCGHPEWHOEEO-KORNUOFUSA-N. The full InChI is InChI=1S/C55H57F2N11O9S2/c1-28(2)45(52(71)68-24-36(69)17-42(68)49-62-54(73)55(4,63-49)33-9-7-30(8-10-33)48-29(3)60-27-78-48)43-19-44(64-77-43)76-14-13-66-12-11-35(23-66)61-51(70)37-18-41-38(15-31(37)26-79(6,74)75)39-25-65(5)53(72)47-46(39)32(20-58-47)22-67(41)50-40(57)16-34(56)21-59-50/h7-10,15-16,18-21,25,27-28,35-36,42,45,58,69H,11-14,17,22-24,26H2,1-6H3,(H,61,70)(H,62,63,73)/t35-,36+,42+,45+,55?/m0/s1.

What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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 1118.26 g/mol, XLogP of 5.85, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-difluoro-2-pyridinyl)-N-[(3S)-1-[2-[[5-[(2R)-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]ethyl]pyrrolidin-3-yl]-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 142572453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).