N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C24H17F4N3O5S — CID 170337721

About N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170337721) has the molecular formula C24H17F4N3O5S and a molecular weight of 535.48 g/mol. Its IUPAC name is N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170337721
• Molecular Formula: C24H17F4N3O5S
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.08
• IUPAC Name: N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: O=C(NCc1cc(C#Cc2cccc(OC(F)F)n2)ccn1)c1cc(F)c2c(c1)S(=O)(=O)C(F)COC2
• InChI: InChI=1S/C24H17F4N3O5S/c25-19-9-15(10-20-18(19)12-35-13-21(26)37(20,33)34)23(32)30-11-17-8-14(6-7-29-17)4-5-16-2-1-3-22(31-16)36-24(27)28/h1-3,6-10,21,24H,11-13H2,(H,30,32)
• InChIKey: CESBMUFRKGKQJD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170337721) is N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc(C#Cc2cccc(OC(F)F)n2)ccn1)c1cc(F)c2c(c1)S(=O)(=O)C(F)COC2.

What is the InChIKey of N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is CESBMUFRKGKQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O5S/c25-19-9-15(10-20-18(19)12-35-13-21(26)37(20,33)34)23(32)30-11-17-8-14(6-7-29-17)4-5-16-2-1-3-22(31-16)36-24(27)28/h1-3,6-10,21,24H,11-13H2,(H,30,32).

What are the key properties of N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[6-(difluoromethoxy)-2-pyridinyl]ethynyl]-2-pyridinyl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170337721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).