N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide

C36H36F2N4O4S — CID 176702217

About N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide

N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide (PubChem CID 176702217) has the molecular formula C36H36F2N4O4S and a molecular weight of 658.77 g/mol. Its IUPAC name is N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide
• PubChem CID: 176702217
• Molecular Formula: C36H36F2N4O4S
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.24
• IUPAC Name: N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)CC12CCC(c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)(CC1)OC2
• InChI: InChI=1S/C36H36F2N4O4S/c1-5-29(43)41(2)20-35-9-11-36(12-10-35,46-21-35)34-31(30-26(38)17-24(37)18-28(30)45-14-13-44-4)33-25(8-15-47-33)32(40-34)22-6-7-27-23(16-22)19-39-42(27)3/h5-8,15-19H,1,9-14,20-21H2,2-4H3
• InChIKey: IKVRDSKEJQZFDD-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide?

The IUPAC name of N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide (CID 176702217) is N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CC12CCC(c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)(CC1)OC2.

What is the InChIKey of N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide?

The InChIKey is IKVRDSKEJQZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O4S/c1-5-29(43)41(2)20-35-9-11-36(12-10-35,46-21-35)34-31(30-26(38)17-24(37)18-28(30)45-14-13-44-4)33-25(8-15-47-33)32(40-34)22-6-7-27-23(16-22)19-39-42(27)3/h5-8,15-19H,1,9-14,20-21H2,2-4H3.

What are the key properties of N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide?

N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 658.77 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 176702217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).