6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C25H19FN4O — CID 11669507

IUPAC6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(F)ccc4n3)cc2)n1
InChIInChI=1S/C25H19FN4O/c1-30-15-23(17-10-12-27-13-11-17)25(29-30)18-3-7-22(8-4-18)31-16-21-6-2-19-14-20(26)5-9-24(19)28-21/h2-15H,16H2,1H3
InChIKeyYLRYJAVQMZTDKA-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.42
Rot. Bonds5

About 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 11669507) has the molecular formula C25H19FN4O and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID11669507
Molecular FormulaC25H19FN4O
Molecular Weight410.45 g/mol
Exact Mass410.15
IUPAC Name6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(F)ccc4n3)cc2)n1
InChIInChI=1S/C25H19FN4O/c1-30-15-23(17-10-12-27-13-11-17)25(29-30)18-3-7-22(8-4-18)31-16-21-6-2-19-14-20(26)5-9-24(19)28-21/h2-15H,16H2,1H3
InChIKeyYLRYJAVQMZTDKA-UHFFFAOYSA-N
XLogP5.42
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 11669507) is 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(F)ccc4n3)cc2)n1.
What is the InChIKey of 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is YLRYJAVQMZTDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O/c1-30-15-23(17-10-12-27-13-11-17)25(29-30)18-3-7-22(8-4-18)31-16-21-6-2-19-14-20(26)5-9-24(19)28-21/h2-15H,16H2,1H3.
What are the key properties of 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 410.45 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 11669507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).