4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline

C27H23FN4O2 — CID 122193928

IUPAC4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
SMILESCn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCF)c3ccccc3n2)cc1
InChIInChI=1S/C27H23FN4O2/c1-32-27(24(17-30-32)19-10-13-29-14-11-19)20-6-8-22(9-7-20)34-18-21-16-26(33-15-12-28)23-4-2-3-5-25(23)31-21/h2-11,13-14,16-17H,12,15,18H2,1H3
InChIKeyURXNAPHTFHSBQM-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.62
Rot. Bonds8

About 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline

4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline (PubChem CID 122193928) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
PubChem CID122193928
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
SMILESCn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCF)c3ccccc3n2)cc1
InChIInChI=1S/C27H23FN4O2/c1-32-27(24(17-30-32)19-10-13-29-14-11-19)20-6-8-22(9-7-20)34-18-21-16-26(33-15-12-28)23-4-2-3-5-25(23)31-21/h2-11,13-14,16-17H,12,15,18H2,1H3
InChIKeyURXNAPHTFHSBQM-UHFFFAOYSA-N
XLogP5.62
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline (CID 122193928) is 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline is Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCF)c3ccccc3n2)cc1.
What is the InChIKey of 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
The InChIKey is URXNAPHTFHSBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-32-27(24(17-30-32)19-10-13-29-14-11-19)20-6-8-22(9-7-20)34-18-21-16-26(33-15-12-28)23-4-2-3-5-25(23)31-21/h2-11,13-14,16-17H,12,15,18H2,1H3.
What are the key properties of 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?
4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline has a molecular weight of 454.51 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).