8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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

C44H57F2N7O6S — CID 166968321

About 8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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 166968321) has the molecular formula C44H57F2N7O6S and a molecular weight of 850.05 g/mol. Its IUPAC name is 8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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: 166968321
• Molecular Formula: C44H57F2N7O6S
• Molecular Weight: 850.05 g/mol
• Exact Mass: 849.41
• IUPAC Name: 8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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: Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCCCCCCCCC(=O)NC(C(=O)N3CCCC3)C(C)(C)C)c(CS(C)(=O)=O)cc1-2
• InChI: InChI=1S/C44H57F2N7O6S/c1-44(2,3)39(43(57)52-18-14-15-19-52)50-36(54)16-12-10-8-6-7-9-11-13-17-47-41(55)31-22-35-32(20-28(31)27-60(5,58)59)33-26-51(4)42(56)38-37(33)29(23-48-38)25-53(35)40-34(46)21-30(45)24-49-40/h20-24,26,39,48H,6-19,25,27H2,1-5H3,(H,47,55)(H,50,54)
• InChIKey: MYKUDXLDVXZFQN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 166.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.05
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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 166968321) is 8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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 Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCCCCCCCCC(=O)NC(C(=O)N3CCCC3)C(C)(C)C)c(CS(C)(=O)=O)cc1-2.

What is the InChIKey of 8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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 MYKUDXLDVXZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57F2N7O6S/c1-44(2,3)39(43(57)52-18-14-15-19-52)50-36(54)16-12-10-8-6-7-9-11-13-17-47-41(55)31-22-35-32(20-28(31)27-60(5,58)59)33-26-51(4)42(56)38-37(33)29(23-48-38)25-53(35)40-34(46)21-30(45)24-49-40/h20-24,26,39,48H,6-19,25,27H2,1-5H3,(H,47,55)(H,50,54).

What are the key properties of 8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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 850.05 g/mol, XLogP of 6.80, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-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 166968321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).