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

C27H23FN4O2 — CID 122193713

IUPAC3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCCF)cc2)n1
InChIInChI=1S/C27H23FN4O2/c1-32-17-23(19-10-13-29-14-11-19)27(31-32)20-6-8-22(9-7-20)34-18-25-26(33-15-12-28)16-21-4-2-3-5-24(21)30-25/h2-11,13-14,16-17H,12,15,18H2,1H3
InChIKeyZSZNQYWHHOOOCY-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.62
Rot. Bonds8

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

3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193713) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID122193713
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCCF)cc2)n1
InChIInChI=1S/C27H23FN4O2/c1-32-17-23(19-10-13-29-14-11-19)27(31-32)20-6-8-22(9-7-20)34-18-25-26(33-15-12-28)16-21-4-2-3-5-24(21)30-25/h2-11,13-14,16-17H,12,15,18H2,1H3
InChIKeyZSZNQYWHHOOOCY-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 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193713) is 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCCF)cc2)n1.
What is the InChIKey of 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is ZSZNQYWHHOOOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-32-17-23(19-10-13-29-14-11-19)27(31-32)20-6-8-22(9-7-20)34-18-25-26(33-15-12-28)16-21-4-2-3-5-24(21)30-25/h2-11,13-14,16-17H,12,15,18H2,1H3.
What are the key properties of 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-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 3-(2-fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).