8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

C37H39F2N7O7S — CID 166968354

About 8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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 166968354) has the molecular formula C37H39F2N7O7S and a molecular weight of 763.82 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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: 166968354
• Molecular Formula: C37H39F2N7O7S
• Molecular Weight: 763.82 g/mol
• Exact Mass: 763.26
• IUPAC Name: 8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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: Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCCCOc3cc(CC(=O)N4CCCC4)on3)c(CS(C)(=O)=O)cc1-2
• InChI: InChI=1S/C37H39F2N7O7S/c1-44-20-28-27-12-22(21-54(2,50)51)26(16-30(27)46(35-29(39)13-24(38)18-42-35)19-23-17-41-34(33(23)28)37(44)49)36(48)40-8-4-3-7-11-52-31-14-25(53-43-31)15-32(47)45-9-5-6-10-45/h12-14,16-18,20,41H,3-11,15,19,21H2,1-2H3,(H,40,48)
• InChIKey: PWJVYCFMEDEMRA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 172.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.82
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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 166968354) is 8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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 Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCCCOc3cc(CC(=O)N4CCCC4)on3)c(CS(C)(=O)=O)cc1-2.

What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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 PWJVYCFMEDEMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N7O7S/c1-44-20-28-27-12-22(21-54(2,50)51)26(16-30(27)46(35-29(39)13-24(38)18-42-35)19-23-17-41-34(33(23)28)37(44)49)36(48)40-8-4-3-7-11-52-31-14-25(53-43-31)15-32(47)45-9-5-6-10-45/h12-14,16-18,20,41H,3-11,15,19,21H2,1-2H3,(H,40,48).

What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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 763.82 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-N-[5-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazol-3-yl]oxy]pentyl]-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 166968354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).