3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C19H17FN4O2 — CID 147542291

IUPAC3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2ccnnc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C19H17FN4O2/c1-18(2)11-19(26-3,7-13(8-21)17(18)25)16-15(6-14(20)10-22-16)12-4-5-23-24-9-12/h4-7,9-10H,11H2,1-3H3
InChIKeyFPDRDMVOJPZQBT-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.97
Rot. Bonds3

About 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 147542291) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID147542291
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ncc(F)cc2-c2ccnnc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C19H17FN4O2/c1-18(2)11-19(26-3,7-13(8-21)17(18)25)16-15(6-14(20)10-22-16)12-4-5-23-24-9-12/h4-7,9-10H,11H2,1-3H3
InChIKeyFPDRDMVOJPZQBT-UHFFFAOYSA-N
XLogP2.97
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 147542291) is 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is COC1(c2ncc(F)cc2-c2ccnnc2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is FPDRDMVOJPZQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-18(2)11-19(26-3,7-13(8-21)17(18)25)16-15(6-14(20)10-22-16)12-4-5-23-24-9-12/h4-7,9-10H,11H2,1-3H3.
What are the key properties of 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 352.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3-pyridazin-4-yl-2-pyridinyl)-3-methoxy-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 147542291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).