(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile

C23H20F3N3O3 — CID 58973184

IUPAC(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(C#N)c(O)c21
InChIInChI=1S/C23H20F3N3O3/c1-2-12-10-22(32,23(24,25)26)20(16-7-6-13(11-27)19(30)18(12)16)29-17-5-3-4-15-14(17)8-9-28-21(15)31/h3-9,12,20,29-30,32H,2,10H2,1H3,(H,28,31)/t12-,20+,22-/m1/s1
InChIKeyFPUBFJZCYKMXLC-DQZQJPPISA-N
MW443.43 g/mol
LogP4.45
Rot. Bonds3

About (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile

(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile (PubChem CID 58973184) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
PubChem CID58973184
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(C#N)c(O)c21
InChIInChI=1S/C23H20F3N3O3/c1-2-12-10-22(32,23(24,25)26)20(16-7-6-13(11-27)19(30)18(12)16)29-17-5-3-4-15-14(17)8-9-28-21(15)31/h3-9,12,20,29-30,32H,2,10H2,1H3,(H,28,31)/t12-,20+,22-/m1/s1
InChIKeyFPUBFJZCYKMXLC-DQZQJPPISA-N
XLogP4.45
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile?
The IUPAC name of (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile (CID 58973184) is (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile.
What is the SMILES notation for (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile?
The canonical SMILES for (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile is CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(C#N)c(O)c21.
What is the InChIKey of (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile?
The InChIKey is FPUBFJZCYKMXLC-DQZQJPPISA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-2-12-10-22(32,23(24,25)26)20(16-7-6-13(11-27)19(30)18(12)16)29-17-5-3-4-15-14(17)8-9-28-21(15)31/h3-9,12,20,29-30,32H,2,10H2,1H3,(H,28,31)/t12-,20+,22-/m1/s1.
What are the key properties of (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile?
(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile has a molecular weight of 443.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile is sourced from PubChem (CID 58973184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).