6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

C23H25F3N6O — CID 25204404

IUPAC6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCN1CCN(CCCOc2ccc(-c3cc4[nH]cnc4c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N6O/c1-2-31-7-9-32(10-8-31)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-19-22(29-15-28-19)20(14-27)30-18/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,28,29)
InChIKeyULJVHKBMJGWXTF-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.92
Rot. Bonds7

About 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 25204404) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID25204404
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCN1CCN(CCCOc2ccc(-c3cc4[nH]cnc4c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N6O/c1-2-31-7-9-32(10-8-31)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-19-22(29-15-28-19)20(14-27)30-18/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,28,29)
InChIKeyULJVHKBMJGWXTF-UHFFFAOYSA-N
XLogP3.92
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (CID 25204404) is 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is CCN1CCN(CCCOc2ccc(-c3cc4[nH]cnc4c(C#N)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is ULJVHKBMJGWXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-2-31-7-9-32(10-8-31)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-19-22(29-15-28-19)20(14-27)30-18/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,28,29).
What are the key properties of 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 458.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 25204404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).