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

C26H21FN4O — CID 122193704

IUPAC4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C26H21FN4O/c1-31-16-24(18-10-12-28-13-11-18)26(30-31)19-6-8-22(9-7-19)32-17-21-14-20(15-27)23-4-2-3-5-25(23)29-21/h2-14,16H,15,17H2,1H3
InChIKeyBVACTAKTUVQLNT-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.75
Rot. Bonds6

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

4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193704) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID122193704
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C26H21FN4O/c1-31-16-24(18-10-12-28-13-11-18)26(30-31)19-6-8-22(9-7-19)32-17-21-14-20(15-27)23-4-2-3-5-25(23)29-21/h2-14,16H,15,17H2,1H3
InChIKeyBVACTAKTUVQLNT-UHFFFAOYSA-N
XLogP5.75
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193704) is 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CF)c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is BVACTAKTUVQLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c1-31-16-24(18-10-12-28-13-11-18)26(30-31)19-6-8-22(9-7-19)32-17-21-14-20(15-27)23-4-2-3-5-25(23)29-21/h2-14,16H,15,17H2,1H3.
What are the key properties of 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 424.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).