4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine

C23H22F4N8 — CID 67122137

IUPAC4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1(C)c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C23H22F4N8/c1-4-22(3)20-32-31-14(2)35(20)17-13-29-21(30-19(17)34(22)11-9-23(25,26)27)33-12-10-28-18(33)15-5-7-16(24)8-6-15/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyXZESEAUNRZASRC-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.76
Rot. Bonds5

About 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine

4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 67122137) has the molecular formula C23H22F4N8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID67122137
Molecular FormulaC23H22F4N8
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC Name4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1(C)c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIInChI=1S/C23H22F4N8/c1-4-22(3)20-32-31-14(2)35(20)17-13-29-21(30-19(17)34(22)11-9-23(25,26)27)33-12-10-28-18(33)15-5-7-16(24)8-6-15/h5-8,10,12-13H,4,9,11H2,1-3H3
InChIKeyXZESEAUNRZASRC-UHFFFAOYSA-N
XLogP4.76
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87422911
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499320
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499259
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1H-pyrazol-5-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67122043
(7R)-7-ethyl-15-[2-(3-fluorophenyl)imidazol-1-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499566
1-ethyl-5-methyl-10-(2-phenylimidazol-1-yl)-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene
CID 66979625
5-(1-cyclopropylethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 77245019
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-5-(2-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979989
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510
4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979514

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine (CID 67122137) is 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine is CCC1(C)c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F.
What is the InChIKey of 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is XZESEAUNRZASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N8/c1-4-22(3)20-32-31-14(2)35(20)17-13-29-21(30-19(17)34(22)11-9-23(25,26)27)33-12-10-28-18(33)15-5-7-16(24)8-6-15/h5-8,10,12-13H,4,9,11H2,1-3H3.
What are the key properties of 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine?
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 486.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1,4-dimethyl-5-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 67122137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).