6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride

C20H21ClF3N5O — CID 67100942

IUPAC6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cl
InChIInChI=1S/C20H20F3N5O.ClH/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3;/h5-6,9-10,12H,4,7-8H2,1-3H3;1H
InChIKeyMBCFIDDKAFNJEO-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.28
Rot. Bonds6

About 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride

6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (PubChem CID 67100942) has the molecular formula C20H21ClF3N5O and a molecular weight of 439.87 g/mol. Its IUPAC name is 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
PubChem CID67100942
Molecular FormulaC20H21ClF3N5O
Molecular Weight439.87 g/mol
Exact Mass439.14
IUPAC Name6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cl
InChIInChI=1S/C20H20F3N5O.ClH/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3;/h5-6,9-10,12H,4,7-8H2,1-3H3;1H
InChIKeyMBCFIDDKAFNJEO-UHFFFAOYSA-N
XLogP4.28
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.28
H-Bond Donors ≤ 50
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-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The IUPAC name of 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (CID 67100942) is 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The canonical SMILES for 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is CN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cl.
What is the InChIKey of 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The InChIKey is MBCFIDDKAFNJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O.ClH/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3;/h5-6,9-10,12H,4,7-8H2,1-3H3;1H.
What are the key properties of 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride has a molecular weight of 439.87 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 67100942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).