2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

C19H14ClF3N4O — CID 58938112

IUPAC2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(/C=C/CCl)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O/c1-2-28-16-6-5-11(8-12(16)19(21,22)23)13-9-14-18(15(10-24)25-13)27-17(26-14)4-3-7-20/h3-6,8-9H,2,7H2,1H3,(H,26,27)/b4-3+
InChIKeyJRGNWCALLTXKLM-ONEGZZNKSA-N
MW406.80 g/mol
LogP5.17
Rot. Bonds5

About 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 58938112) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID58938112
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(/C=C/CCl)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF3N4O/c1-2-28-16-6-5-11(8-12(16)19(21,22)23)13-9-14-18(15(10-24)25-13)27-17(26-14)4-3-7-20/h3-6,8-9H,2,7H2,1H3,(H,26,27)/b4-3+
InChIKeyJRGNWCALLTXKLM-ONEGZZNKSA-N
XLogP5.17
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (CID 58938112) is 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is CCOc1ccc(-c2cc3[nH]c(/C=C/CCl)nc3c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is JRGNWCALLTXKLM-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-2-28-16-6-5-11(8-12(16)19(21,22)23)13-9-14-18(15(10-24)25-13)27-17(26-14)4-3-7-20/h3-6,8-9H,2,7H2,1H3,(H,26,27)/b4-3+.
What are the key properties of 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 406.80 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-1-enyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 58938112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).