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

IUPAC2-[[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
SMILESCCn1cc(-c2ccc3c(c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]3c2ccc(OCCN)nc2)cn1
InChIInChI=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
InChIKeyKUGVZBHFDIWFMN-IQGLISFBSA-N
MW451.59 g/mol
LogP4.39
Rot. Bonds8

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 Name2-[[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 CID150872258
Molecular FormulaC26H34FN5O
Molecular Weight451.59 g/mol
Exact Mass451.27
IUPAC Name2-[[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
SMILESCCn1cc(-c2ccc3c(c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]3c2ccc(OCCN)nc2)cn1
InChIInChI=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
InChIKeyKUGVZBHFDIWFMN-IQGLISFBSA-N
XLogP4.39
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).