2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C25H18F2N4O — CID 11669121

IUPAC2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)c(F)c2F)n1
InChIInChI=1S/C25H18F2N4O/c1-31-14-20(16-10-12-28-13-11-16)25(30-31)19-8-9-22(24(27)23(19)26)32-15-18-7-6-17-4-2-3-5-21(17)29-18/h2-14H,15H2,1H3
InChIKeyUJAGLBQVYJPDDQ-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.55
Rot. Bonds5

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

2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 11669121) has the molecular formula C25H18F2N4O and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID11669121
Molecular FormulaC25H18F2N4O
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)c(F)c2F)n1
InChIInChI=1S/C25H18F2N4O/c1-31-14-20(16-10-12-28-13-11-16)25(30-31)19-8-9-22(24(27)23(19)26)32-15-18-7-6-17-4-2-3-5-21(17)29-18/h2-14H,15H2,1H3
InChIKeyUJAGLBQVYJPDDQ-UHFFFAOYSA-N
XLogP5.55
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 11669121) is 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)c(F)c2F)n1.
What is the InChIKey of 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is UJAGLBQVYJPDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O/c1-31-14-20(16-10-12-28-13-11-16)25(30-31)19-8-9-22(24(27)23(19)26)32-15-18-7-6-17-4-2-3-5-21(17)29-18/h2-14H,15H2,1H3.
What are the key properties of 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 428.44 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-difluoro-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 11669121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).