[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid

C19H19F4IN3O2- — CID 178010492

About [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid

[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid (PubChem CID 178010492) has the molecular formula C19H19F4IN3O2- and a molecular weight of 524.28 g/mol. Its IUPAC name is [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid.

Molecular Properties

• Compound Name: [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid
• PubChem CID: 178010492
• Molecular Formula: C19H19F4IN3O2-
• Molecular Weight: 524.28 g/mol
• Exact Mass: 524.05
• IUPAC Name: [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid
• SMILES: C=C(c1nc([I-]C(=O)O)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C19H19F4IN3O2/c1-10(19(21,22)23)17-11-4-3-5-14(12(11)8-16(26-17)24-18(28)29)25-15-6-7-27(2)9-13(15)20/h3-5,8,13,15,25H,1,6-7,9H2,2H3,(H,28,29)/q-1/t13-,15+/m0/s1
• InChIKey: QRBRDCPPAAYZTL-DZGCQCFKSA-N
• XLogP: 1.20
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.28
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid?

The IUPAC name of [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid (CID 178010492) is [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid.

What is the SMILES notation for [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid?

The canonical SMILES for [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid is C=C(c1nc([I-]C(=O)O)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.

What is the InChIKey of [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid?

The InChIKey is QRBRDCPPAAYZTL-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H19F4IN3O2/c1-10(19(21,22)23)17-11-4-3-5-14(12(11)8-16(26-17)24-18(28)29)25-15-6-7-27(2)9-13(15)20/h3-5,8,13,15,25H,1,6-7,9H2,2H3,(H,28,29)/q-1/t13-,15+/m0/s1.

What are the key properties of [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid?

[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid has a molecular weight of 524.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid is sourced from PubChem (CID 178010492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).