[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

C32H39F8N3O5S — CID 174207538

About [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 174207538) has the molecular formula C32H39F8N3O5S and a molecular weight of 729.73 g/mol. Its IUPAC name is [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
• PubChem CID: 174207538
• Molecular Formula: C32H39F8N3O5S
• Molecular Weight: 729.73 g/mol
• Exact Mass: 729.25
• IUPAC Name: [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
• SMILES: CC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2c(F)cc(N(C(=O)OC(C)(C)C)C3CCN(CCCF)C3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C32H39F8N3O5S/c1-19-13-20-14-23(48-49(45,46)32(38,39)40)7-8-24(20)28(42(19)18-31(5,36)37)27-25(34)15-22(16-26(27)35)43(29(44)47-30(2,3)4)21-9-12-41(17-21)11-6-10-33/h7-8,14-16,19,21,28H,6,9-13,17-18H2,1-5H3
• InChIKey: IGZJSDKPZICFLA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.73
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The IUPAC name of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (CID 174207538) is [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The canonical SMILES for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is CC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2c(F)cc(N(C(=O)OC(C)(C)C)C3CCN(CCCF)C3)cc2F)N1CC(C)(F)F.

What is the InChIKey of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

The InChIKey is IGZJSDKPZICFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F8N3O5S/c1-19-13-20-14-23(48-49(45,46)32(38,39)40)7-8-24(20)28(42(19)18-31(5,36)37)27-25(34)15-22(16-26(27)35)43(29(44)47-30(2,3)4)21-9-12-41(17-21)11-6-10-33/h7-8,14-16,19,21,28H,6,9-13,17-18H2,1-5H3.

What are the key properties of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?

[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 729.73 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 174207538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).