4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C27H23FN4O2 — CID 122193939

IUPAC4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCC[18F])c4ccccc4n3)cc2)n1
InChIInChI=1S/C27H23FN4O2/c1-32-17-24(19-10-13-29-14-11-19)27(31-32)20-6-8-22(9-7-20)34-18-21-16-26(33-15-12-28)23-4-2-3-5-25(23)30-21/h2-11,13-14,16-17H,12,15,18H2,1H3/i28-1
InChIKeySSDLYRZGRCSRIU-GLOFJIOZSA-N
MW453.51 g/mol
LogP5.62
Rot. Bonds8

About 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193939) has the molecular formula C27H23FN4O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID122193939
Molecular FormulaC27H23FN4O2
Molecular Weight453.51 g/mol
Exact Mass453.18
IUPAC Name4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCC[18F])c4ccccc4n3)cc2)n1
InChIInChI=1S/C27H23FN4O2/c1-32-17-24(19-10-13-29-14-11-19)27(31-32)20-6-8-22(9-7-20)34-18-21-16-26(33-15-12-28)23-4-2-3-5-25(23)30-21/h2-11,13-14,16-17H,12,15,18H2,1H3/i28-1
InChIKeySSDLYRZGRCSRIU-GLOFJIOZSA-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 ≤ 500453.51
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-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193939) is 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCC[18F])c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is SSDLYRZGRCSRIU-GLOFJIOZSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-32-17-24(19-10-13-29-14-11-19)27(31-32)20-6-8-22(9-7-20)34-18-21-16-26(33-15-12-28)23-4-2-3-5-25(23)30-21/h2-11,13-14,16-17H,12,15,18H2,1H3/i28-1.
What are the key properties of 4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-(2-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 453.51 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-(18F)fluoroethoxy)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).