6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine

C26H22F5N3O — CID 171471479

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(C(F)(F)C(F)(F)F)c5)coc4c3)cc2)CC1
InChIInChI=1S/C26H22F5N3O/c1-33-9-11-34(12-10-33)21-7-5-17(6-8-21)19-14-23-24(32-15-19)22(16-35-23)18-3-2-4-20(13-18)25(27,28)26(29,30)31/h2-8,13-16H,9-12H2,1H3
InChIKeyIJGLSAFRFJZQIN-UHFFFAOYSA-N
MW487.47 g/mol
LogP6.57
Rot. Bonds4

About 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine

6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine (PubChem CID 171471479) has the molecular formula C26H22F5N3O and a molecular weight of 487.47 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine
PubChem CID171471479
Molecular FormulaC26H22F5N3O
Molecular Weight487.47 g/mol
Exact Mass487.17
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(C(F)(F)C(F)(F)F)c5)coc4c3)cc2)CC1
InChIInChI=1S/C26H22F5N3O/c1-33-9-11-34(12-10-33)21-7-5-17(6-8-21)19-14-23-24(32-15-19)22(16-35-23)18-3-2-4-20(13-18)25(27,28)26(29,30)31/h2-8,13-16H,9-12H2,1H3
InChIKeyIJGLSAFRFJZQIN-UHFFFAOYSA-N
XLogP6.57
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine (CID 171471479) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine is CN1CCN(c2ccc(-c3cnc4c(-c5cccc(C(F)(F)C(F)(F)F)c5)coc4c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine?
The InChIKey is IJGLSAFRFJZQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O/c1-33-9-11-34(12-10-33)21-7-5-17(6-8-21)19-14-23-24(32-15-19)22(16-35-23)18-3-2-4-20(13-18)25(27,28)26(29,30)31/h2-8,13-16H,9-12H2,1H3.
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine?
6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine has a molecular weight of 487.47 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine is sourced from PubChem (CID 171471479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).