6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine

C27H21F3N4O — CID 177377475

IUPAC6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine
SMILESFC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)25-14-21(20-3-1-2-4-23(20)33-25)22-16-35-24-13-18(15-32-26(22)24)17-5-7-19(8-6-17)34-11-9-31-10-12-34/h1-8,13-16,31H,9-12H2
InChIKeyDEVVDJCRLJUDBW-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.14
Rot. Bonds3

About 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine

6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine (PubChem CID 177377475) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine
PubChem CID177377475
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine
SMILESFC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C27H21F3N4O/c28-27(29,30)25-14-21(20-3-1-2-4-23(20)33-25)22-16-35-24-13-18(15-32-26(22)24)17-5-7-19(8-6-17)34-11-9-31-10-12-34/h1-8,13-16,31H,9-12H2
InChIKeyDEVVDJCRLJUDBW-UHFFFAOYSA-N
XLogP6.14
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine?
The IUPAC name of 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine (CID 177377475) is 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine.
What is the SMILES notation for 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine?
The canonical SMILES for 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine is FC(F)(F)c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1.
What is the InChIKey of 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine?
The InChIKey is DEVVDJCRLJUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c28-27(29,30)25-14-21(20-3-1-2-4-23(20)33-25)22-16-35-24-13-18(15-32-26(22)24)17-5-7-19(8-6-17)34-11-9-31-10-12-34/h1-8,13-16,31H,9-12H2.
What are the key properties of 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine?
6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine has a molecular weight of 474.49 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-piperazin-1-ylphenyl)-3-[2-(trifluoromethyl)quinolin-4-yl]furo[3,2-b]pyridine is sourced from PubChem (CID 177377475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).