3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile

C20H14F3N5O2 — CID 166486370

IUPAC3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile
SMILESCOc1ccc(C(F)(F)F)nc1N1CC(C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C20H14F3N5O2/c1-30-16-6-7-17(20(21,22)23)26-18(16)27-11-13(8-24)28(19(27)29)15-10-25-9-12-4-2-3-5-14(12)15/h2-7,9-10,13H,11H2,1H3
InChIKeyVLTQPXRJISORGV-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.00
Rot. Bonds3

About 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile

3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile (PubChem CID 166486370) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile
PubChem CID166486370
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile
SMILESCOc1ccc(C(F)(F)F)nc1N1CC(C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C20H14F3N5O2/c1-30-16-6-7-17(20(21,22)23)26-18(16)27-11-13(8-24)28(19(27)29)15-10-25-9-12-4-2-3-5-14(12)15/h2-7,9-10,13H,11H2,1H3
InChIKeyVLTQPXRJISORGV-UHFFFAOYSA-N
XLogP4.00
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile?
The IUPAC name of 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile (CID 166486370) is 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile.
What is the SMILES notation for 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile?
The canonical SMILES for 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile is COc1ccc(C(F)(F)F)nc1N1CC(C#N)N(c2cncc3ccccc23)C1=O.
What is the InChIKey of 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile?
The InChIKey is VLTQPXRJISORGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-30-16-6-7-17(20(21,22)23)26-18(16)27-11-13(8-24)28(19(27)29)15-10-25-9-12-4-2-3-5-14(12)15/h2-7,9-10,13H,11H2,1H3.
What are the key properties of 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile?
3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile has a molecular weight of 413.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile is sourced from PubChem (CID 166486370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).