3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile

C26H20F3N3O — CID 70240846

IUPAC3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile
SMILESC=C(NCCC#N)c1cccc(-c2nccc3cc(Cc4cccc(C(F)(F)F)c4)oc23)c1
InChIInChI=1S/C26H20F3N3O/c1-17(31-11-4-10-30)19-6-3-7-20(15-19)24-25-21(9-12-32-24)16-23(33-25)14-18-5-2-8-22(13-18)26(27,28)29/h2-3,5-9,12-13,15-16,31H,1,4,11,14H2
InChIKeyJZRSOWOCDQEBFK-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.58
Rot. Bonds7

About 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile

3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile (PubChem CID 70240846) has the molecular formula C26H20F3N3O and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile
PubChem CID70240846
Molecular FormulaC26H20F3N3O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC Name3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile
SMILESC=C(NCCC#N)c1cccc(-c2nccc3cc(Cc4cccc(C(F)(F)F)c4)oc23)c1
InChIInChI=1S/C26H20F3N3O/c1-17(31-11-4-10-30)19-6-3-7-20(15-19)24-25-21(9-12-32-24)16-23(33-25)14-18-5-2-8-22(13-18)26(27,28)29/h2-3,5-9,12-13,15-16,31H,1,4,11,14H2
InChIKeyJZRSOWOCDQEBFK-UHFFFAOYSA-N
XLogP6.58
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile?
The IUPAC name of 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile (CID 70240846) is 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile.
What is the SMILES notation for 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile?
The canonical SMILES for 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile is C=C(NCCC#N)c1cccc(-c2nccc3cc(Cc4cccc(C(F)(F)F)c4)oc23)c1.
What is the InChIKey of 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile?
The InChIKey is JZRSOWOCDQEBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O/c1-17(31-11-4-10-30)19-6-3-7-20(15-19)24-25-21(9-12-32-24)16-23(33-25)14-18-5-2-8-22(13-18)26(27,28)29/h2-3,5-9,12-13,15-16,31H,1,4,11,14H2.
What are the key properties of 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile?
3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile has a molecular weight of 447.46 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]phenyl]ethenylamino]propanenitrile is sourced from PubChem (CID 70240846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).