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

C23H21FN4O2 — CID 53466370

IUPAC2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine
SMILESCOc1ccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)nc1
InChIInChI=1S/C23H21FN4O2/c1-29-21-7-4-19(26-14-21)16-30-20-5-2-18(3-6-20)23-22(15-28(27-23)13-10-24)17-8-11-25-12-9-17/h2-9,11-12,14-15H,10,13,16H2,1H3
InChIKeyRTNYSNRMZBOTJO-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.56
Rot. Bonds8

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

2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine (PubChem CID 53466370) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine.

Molecular Properties

Compound Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine
PubChem CID53466370
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine
SMILESCOc1ccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)nc1
InChIInChI=1S/C23H21FN4O2/c1-29-21-7-4-19(26-14-21)16-30-20-5-2-18(3-6-20)23-22(15-28(27-23)13-10-24)17-8-11-25-12-9-17/h2-9,11-12,14-15H,10,13,16H2,1H3
InChIKeyRTNYSNRMZBOTJO-UHFFFAOYSA-N
XLogP4.56
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methoxypyridine?
The IUPAC name of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine (CID 53466370) is 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine.
What is the SMILES notation for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine?
The canonical SMILES for 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine is COc1ccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)nc1.
What is the InChIKey of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine?
The InChIKey is RTNYSNRMZBOTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-29-21-7-4-19(26-14-21)16-30-20-5-2-18(3-6-20)23-22(15-28(27-23)13-10-24)17-8-11-25-12-9-17/h2-9,11-12,14-15H,10,13,16H2,1H3.
What are the key properties of 2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine?
2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-methoxypyridine has a molecular weight of 404.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxypyridine is sourced from PubChem (CID 53466370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).