8-(3,5-difluoro-2-pyridinyl)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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

C57H59F2N9O9S2 — CID 158296794

About 8-(3,5-difluoro-2-pyridinyl)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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 158296794) has the molecular formula C57H59F2N9O9S2 and a molecular weight of 1116.28 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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: 158296794
• Molecular Formula: C57H59F2N9O9S2
• Molecular Weight: 1116.28 g/mol
• Exact Mass: 1115.38
• IUPAC Name: 8-(3,5-difluoro-2-pyridinyl)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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: Cc1ccsc1-c1ccc(C2(C)CC(C3CC(O)CN3C(=O)C(c3cc(OCCN4CCC(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/C57H59F2N9O9S2/c1-30(2)48(54(71)68-27-38(69)19-45(68)43-22-57(4,56(73)63-43)35-9-7-32(8-10-35)51-31(3)12-16-78-51)46-21-47(64-77-46)76-15-14-66-13-11-37(26-66)62-53(70)39-20-44-40(17-33(39)29-79(6,74)75)41-28-65(5)55(72)50-49(41)34(23-60-50)25-67(44)52-42(59)18-36(58)24-61-52/h7-10,12,16-18,20-21,23-24,28,30,37-38,45,48,60,69H,11,13-15,19,22,25-27,29H2,1-6H3,(H,62,70)
• InChIKey: CUQMVEZBDKRHRN-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 225.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.28
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluoro-2-pyridinyl)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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 158296794) is 8-(3,5-difluoro-2-pyridinyl)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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 Cc1ccsc1-c1ccc(C2(C)CC(C3CC(O)CN3C(=O)C(c3cc(OCCN4CCC(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-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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 CUQMVEZBDKRHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59F2N9O9S2/c1-30(2)48(54(71)68-27-38(69)19-45(68)43-22-57(4,56(73)63-43)35-9-7-32(8-10-35)51-31(3)12-16-78-51)46-21-47(64-77-46)76-15-14-66-13-11-37(26-66)62-53(70)39-20-44-40(17-33(39)29-79(6,74)75)41-28-65(5)55(72)50-49(41)34(23-60-50)25-67(44)52-42(59)18-36(58)24-61-52/h7-10,12,16-18,20-21,23-24,28,30,37-38,45,48,60,69H,11,13-15,19,22,25-27,29H2,1-6H3,(H,62,70).

What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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 1116.28 g/mol, XLogP of 7.34, 15 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)-N-[1-[2-[[5-[1-[4-hydroxy-2-[4-methyl-4-[4-(3-methylthiophen-2-yl)phenyl]-5-oxo-3H-pyrrol-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 158296794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).