2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine

C23H18F4N4O — CID 53466526

IUPAC2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C23H18F4N4O/c24-9-12-31-14-21(16-7-10-28-11-8-16)22(30-31)17-1-5-20(6-2-17)32-15-19-4-3-18(13-29-19)23(25,26)27/h1-8,10-11,13-14H,9,12,15H2
InChIKeyKOIGJEKJDZLWRT-UHFFFAOYSA-N
MW442.42 g/mol
LogP5.57
Rot. Bonds7

About 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine

2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine (PubChem CID 53466526) has the molecular formula C23H18F4N4O and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
PubChem CID53466526
Molecular FormulaC23H18F4N4O
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
SMILESFCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C23H18F4N4O/c24-9-12-31-14-21(16-7-10-28-11-8-16)22(30-31)17-1-5-20(6-2-17)32-15-19-4-3-18(13-29-19)23(25,26)27/h1-8,10-11,13-14H,9,12,15H2
InChIKeyKOIGJEKJDZLWRT-UHFFFAOYSA-N
XLogP5.57
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 55.57
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]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine (CID 53466526) is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine is FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is KOIGJEKJDZLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O/c24-9-12-31-14-21(16-7-10-28-11-8-16)22(30-31)17-1-5-20(6-2-17)32-15-19-4-3-18(13-29-19)23(25,26)27/h1-8,10-11,13-14H,9,12,15H2.
What are the key properties of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine?
2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 442.42 g/mol, XLogP of 5.57, 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]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 53466526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).