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

C28H25FN4O2 — CID 122193707

IUPAC4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(COCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C28H25FN4O2/c1-33-17-26(20-10-13-30-14-11-20)28(32-33)21-6-8-24(9-7-21)35-19-23-16-22(18-34-15-12-29)25-4-2-3-5-27(25)31-23/h2-11,13-14,16-17H,12,15,18-19H2,1H3
InChIKeyRQTWVCYZTPSQMG-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.76
Rot. Bonds9

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

4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193707) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID122193707
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(COCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C28H25FN4O2/c1-33-17-26(20-10-13-30-14-11-20)28(32-33)21-6-8-24(9-7-21)35-19-23-16-22(18-34-15-12-29)25-4-2-3-5-27(25)31-23/h2-11,13-14,16-17H,12,15,18-19H2,1H3
InChIKeyRQTWVCYZTPSQMG-UHFFFAOYSA-N
XLogP5.76
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193707) is 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(COCCF)c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is RQTWVCYZTPSQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-33-17-26(20-10-13-30-14-11-20)28(32-33)21-6-8-24(9-7-21)35-19-23-16-22(18-34-15-12-29)25-4-2-3-5-27(25)31-23/h2-11,13-14,16-17H,12,15,18-19H2,1H3.
What are the key properties of 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 468.53 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxymethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).