6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile

C22H20F3N7O2 — CID 118022273

IUPAC6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(C#N)c1CC(F)(F)F
InChIInChI=1S/C22H20F3N7O2/c1-12-27-10-18(31(12)2)22(33,19-11-28-30-32(19)3)13-5-6-17-14(7-13)16(9-26)15(8-21(23,24)25)20(29-17)34-4/h5-7,10-11,33H,8H2,1-4H3
InChIKeyHZFWLXBGMRASQB-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.67
Rot. Bonds5

About 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile

6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile (PubChem CID 118022273) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
PubChem CID118022273
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(C#N)c1CC(F)(F)F
InChIInChI=1S/C22H20F3N7O2/c1-12-27-10-18(31(12)2)22(33,19-11-28-30-32(19)3)13-5-6-17-14(7-13)16(9-26)15(8-21(23,24)25)20(29-17)34-4/h5-7,10-11,33H,8H2,1-4H3
InChIKeyHZFWLXBGMRASQB-UHFFFAOYSA-N
XLogP2.67
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
The IUPAC name of 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile (CID 118022273) is 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile.
What is the SMILES notation for 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
The canonical SMILES for 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(C#N)c1CC(F)(F)F.
What is the InChIKey of 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
The InChIKey is HZFWLXBGMRASQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-12-27-10-18(31(12)2)22(33,19-11-28-30-32(19)3)13-5-6-17-14(7-13)16(9-26)15(8-21(23,24)25)20(29-17)34-4/h5-7,10-11,33H,8H2,1-4H3.
What are the key properties of 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile has a molecular weight of 471.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethylimidazol-4-yl)-hydroxy-(3-methyltriazol-4-yl)methyl]-2-methoxy-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile is sourced from PubChem (CID 118022273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).