2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine

C34H26F5N3O — CID 91067322

About 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine

2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine (PubChem CID 91067322) has the molecular formula C34H26F5N3O and a molecular weight of 587.59 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine.

Molecular Properties

• Compound Name: 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine
• PubChem CID: 91067322
• Molecular Formula: C34H26F5N3O
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.20
• IUPAC Name: 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine
• SMILES: CC1=C(c2ccc(-c3ccncc3)cc2C(F)(F)F)C=C(CC2CCC=C3N=C(c4cccc(F)c4F)C=C3/C=N\2)OC1
• InChI: InChI=1S/C34H26F5N3O/c1-20-19-43-25(17-28(20)26-9-8-22(14-29(26)34(37,38)39)21-10-12-40-13-11-21)16-24-4-2-7-31-23(18-41-24)15-32(42-31)27-5-3-6-30(35)33(27)36/h3,5-15,17-18,24H,2,4,16,19H2,1H3/b31-7?,41-18-
• InChIKey: DNQJDHTUPXQLCO-HHSZWJPFSA-N
• XLogP: 8.67
• TPSA: 46.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine?

The IUPAC name of 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine (CID 91067322) is 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine.

What is the SMILES notation for 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine?

The canonical SMILES for 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine is CC1=C(c2ccc(-c3ccncc3)cc2C(F)(F)F)C=C(CC2CCC=C3N=C(c4cccc(F)c4F)C=C3/C=N\2)OC1.

What is the InChIKey of 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine?

The InChIKey is DNQJDHTUPXQLCO-HHSZWJPFSA-N. The full InChI is InChI=1S/C34H26F5N3O/c1-20-19-43-25(17-28(20)26-9-8-22(14-29(26)34(37,38)39)21-10-12-40-13-11-21)16-24-4-2-7-31-23(18-41-24)15-32(42-31)27-5-3-6-30(35)33(27)36/h3,5-15,17-18,24H,2,4,16,19H2,1H3/b31-7?,41-18-.

What are the key properties of 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine?

2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine has a molecular weight of 587.59 g/mol, XLogP of 8.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluorophenyl)-6-[[3-methyl-4-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]-2H-pyran-6-yl]methyl]-7,8-dihydro-6H-pyrrolo[3,2-c]azocine is sourced from PubChem (CID 91067322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).