2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine

C₂₆H₃₄FN₅O — CID 150872258

About 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine

2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine (PubChem CID 150872258) has the molecular formula C₂₆H₃₄FN₅O and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine.

Molecular Properties

• Compound Name: 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine
• PubChem CID: 150872258
• Molecular Formula: C₂₆H₃₄FN₅O
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.27
• IUPAC Name: 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine
• SMILES: CCn1cc(-c2ccc3c(c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]3c2ccc(OCCN)nc2)cn1
• InChI: InChI=1S/C26H34FN5O/c1-5-31-16-22(15-30-31)19-6-8-23-21(13-19)12-18(2)32(17-26(3,4)27)25(23)20-7-9-24(29-14-20)33-11-10-28/h6-9,13-16,18,25H,5,10-12,17,28H2,1-4H3/t18-,25-/m1/s1
• InChIKey: KUGVZBHFDIWFMN-IQGLISFBSA-N
• XLogP: 4.39
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine?

The IUPAC name of 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine (CID 150872258) is 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine.

What is the SMILES notation for 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine?

The canonical SMILES for 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine is CCn1cc(-c2ccc3c(c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]3c2ccc(OCCN)nc2)cn1.

What is the InChIKey of 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine?

The InChIKey is KUGVZBHFDIWFMN-IQGLISFBSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-5-31-16-22(15-30-31)19-6-8-23-21(13-19)12-18(2)32(17-26(3,4)27)25(23)20-7-9-24(29-14-20)33-11-10-28/h6-9,13-16,18,25H,5,10-12,17,28H2,1-4H3/t18-,25-/m1/s1.

What are the key properties of 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine?

2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine has a molecular weight of 451.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 150872258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150872258 — identifiers, structure, computed properties (public domain)

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