[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid

C25H31BF5N3O3 — CID 156894826

About [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid

[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid (PubChem CID 156894826) has the molecular formula C25H31BF5N3O3 and a molecular weight of 527.34 g/mol. Its IUPAC name is [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid.

Molecular Properties

• Compound Name: [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
• PubChem CID: 156894826
• Molecular Formula: C25H31BF5N3O3
• Molecular Weight: 527.34 g/mol
• Exact Mass: 527.24
• IUPAC Name: [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
• SMILES: C[C@@H]1Cc2cc(B(O)O)ccc2[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
• InChI: InChI=1S/C25H31BF5N3O3/c1-15-7-16-8-17(26(36)37)3-4-20(16)24(34(15)13-25(30,31)14-35)23-21(28)9-18(10-22(23)29)32-19-11-33(12-19)6-2-5-27/h3-4,8-10,15,19,24,32,35-37H,2,5-7,11-14H2,1H3/t15-,24+/m1/s1
• InChIKey: DEWDYUBHGHUOQQ-MYYSRTQBSA-N
• XLogP: 2.06
• TPSA: 79.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.34
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

The IUPAC name of [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid (CID 156894826) is [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid.

What is the SMILES notation for [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

The canonical SMILES for [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid is C[C@@H]1Cc2cc(B(O)O)ccc2[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.

What is the InChIKey of [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

The InChIKey is DEWDYUBHGHUOQQ-MYYSRTQBSA-N. The full InChI is InChI=1S/C25H31BF5N3O3/c1-15-7-16-8-17(26(36)37)3-4-20(16)24(34(15)13-25(30,31)14-35)23-21(28)9-18(10-22(23)29)32-19-11-33(12-19)6-2-5-27/h3-4,8-10,15,19,24,32,35-37H,2,5-7,11-14H2,1H3/t15-,24+/m1/s1.

What are the key properties of [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid?

[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid has a molecular weight of 527.34 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid is sourced from PubChem (CID 156894826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).