(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile

C18H11F3N6O — CID 166486463

IUPAC(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile
SMILESN#C[C@@H]1CN(c2cnnc(C(F)(F)F)c2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C18H11F3N6O/c19-18(20,21)16-5-12(8-24-25-16)26-10-13(6-22)27(17(26)28)15-9-23-7-11-3-1-2-4-14(11)15/h1-5,7-9,13H,10H2/t13-/m1/s1
InChIKeyGWMKOXZGJVIJJP-CYBMUJFWSA-N
MW384.32 g/mol
LogP3.38
Rot. Bonds2

About (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile

(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile (PubChem CID 166486463) has the molecular formula C18H11F3N6O and a molecular weight of 384.32 g/mol. Its IUPAC name is (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile
PubChem CID166486463
Molecular FormulaC18H11F3N6O
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Name(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile
SMILESN#C[C@@H]1CN(c2cnnc(C(F)(F)F)c2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C18H11F3N6O/c19-18(20,21)16-5-12(8-24-25-16)26-10-13(6-22)27(17(26)28)15-9-23-7-11-3-1-2-4-14(11)15/h1-5,7-9,13H,10H2/t13-/m1/s1
InChIKeyGWMKOXZGJVIJJP-CYBMUJFWSA-N
XLogP3.38
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile?
The IUPAC name of (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile (CID 166486463) is (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile.
What is the SMILES notation for (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile?
The canonical SMILES for (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile is N#C[C@@H]1CN(c2cnnc(C(F)(F)F)c2)C(=O)N1c1cncc2ccccc12.
What is the InChIKey of (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile?
The InChIKey is GWMKOXZGJVIJJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H11F3N6O/c19-18(20,21)16-5-12(8-24-25-16)26-10-13(6-22)27(17(26)28)15-9-23-7-11-3-1-2-4-14(11)15/h1-5,7-9,13H,10H2/t13-/m1/s1.
What are the key properties of (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile?
(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile has a molecular weight of 384.32 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile is sourced from PubChem (CID 166486463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).