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

C26H21FN4O — CID 57400861

IUPAC2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H21FN4O/c27-13-16-31-17-24(19-11-14-28-15-12-19)26(30-31)21-6-9-23(10-7-21)32-18-22-8-5-20-3-1-2-4-25(20)29-22/h1-12,14-15,17H,13,16,18H2
InChIKeyOKSASUFSNRSZFA-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.71
Rot. Bonds7

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

2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline (PubChem CID 57400861) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline
PubChem CID57400861
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H21FN4O/c27-13-16-31-17-24(19-11-14-28-15-12-19)26(30-31)21-6-9-23(10-7-21)32-18-22-8-5-20-3-1-2-4-25(20)29-22/h1-12,14-15,17H,13,16,18H2
InChIKeyOKSASUFSNRSZFA-UHFFFAOYSA-N
XLogP5.71
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline (CID 57400861) is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline is FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.
What is the InChIKey of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline?
The InChIKey is OKSASUFSNRSZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c27-13-16-31-17-24(19-11-14-28-15-12-19)26(30-31)21-6-9-23(10-7-21)32-18-22-8-5-20-3-1-2-4-25(20)29-22/h1-12,14-15,17H,13,16,18H2.
What are the key properties of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline?
2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline has a molecular weight of 424.48 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline is sourced from PubChem (CID 57400861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).