[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

C28H26F7N3O3S — CID 166807514

About [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 166807514) has the molecular formula C28H26F7N3O3S and a molecular weight of 617.59 g/mol. Its IUPAC name is [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
• PubChem CID: 166807514
• Molecular Formula: C28H26F7N3O3S
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.16
• IUPAC Name: [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1c(F)cc(NC2CN(CCCF)C2)cc1F)C(F)(F)F
• InChI: InChI=1S/C28H26F7N3O3S/c29-9-1-10-37-15-20(16-37)36-19-13-24(31)26(25(32)14-19)27-23-7-6-22(41-42(39,40)28(33,34)35)12-17(23)8-11-38(27)21-4-2-18(30)3-5-21/h2-7,12-14,20,27,36H,1,8-11,15-16H2
• InChIKey: VEDKKAQFYLWKMD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The IUPAC name of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (CID 166807514) is [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The canonical SMILES for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2c1c(F)cc(NC2CN(CCCF)C2)cc1F)C(F)(F)F.

What is the InChIKey of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The InChIKey is VEDKKAQFYLWKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F7N3O3S/c29-9-1-10-37-15-20(16-37)36-19-13-24(31)26(25(32)14-19)27-23-7-6-22(41-42(39,40)28(33,34)35)12-17(23)8-11-38(27)21-4-2-18(30)3-5-21/h2-7,12-14,20,27,36H,1,8-11,15-16H2.

What are the key properties of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 617.59 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166807514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).