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

C22H17F7N8 — CID 87422911

IUPAC7-[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
SMILESCc1nnc2n1-c1cnc(-n3ccnc3-c3ccc(F)cc3)nc1N(CCC(F)(F)F)C2CC(F)(F)F
InChIInChI=1S/C22H17F7N8/c1-12-33-34-19-15(10-22(27,28)29)35(8-6-21(24,25)26)18-16(37(12)19)11-31-20(32-18)36-9-7-30-17(36)13-2-4-14(23)5-3-13/h2-5,7,9,11,15H,6,8,10H2,1H3
InChIKeyKDVHGWXTGFLNIX-UHFFFAOYSA-N
MW526.42 g/mol
LogP5.12
Rot. Bonds5

About 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

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 (PubChem CID 87422911) has the molecular formula C22H17F7N8 and a molecular weight of 526.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID87422911
Molecular FormulaC22H17F7N8
Molecular Weight526.42 g/mol
Exact Mass526.15
IUPAC Name7-[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
SMILESCc1nnc2n1-c1cnc(-n3ccnc3-c3ccc(F)cc3)nc1N(CCC(F)(F)F)C2CC(F)(F)F
InChIInChI=1S/C22H17F7N8/c1-12-33-34-19-15(10-22(27,28)29)35(8-6-21(24,25)26)18-16(37(12)19)11-31-20(32-18)36-9-7-30-17(36)13-2-4-14(23)5-3-13/h2-5,7,9,11,15H,6,8,10H2,1H3
InChIKeyKDVHGWXTGFLNIX-UHFFFAOYSA-N
XLogP5.12
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499320
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
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
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
7-chloro-4-ethyl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223240
5-cyclopentyl-4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498738
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979445
2-[2-(2-chloro-4-fluorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
CID 67372164
(4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87423224
(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979816
tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate
CID 67500128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1cnc(-n3ccnc3-c3ccc(F)cc3)nc1N(CCC(F)(F)F)C2CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KDVHGWXTGFLNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N8/c1-12-33-34-19-15(10-22(27,28)29)35(8-6-21(24,25)26)18-16(37(12)19)11-31-20(32-18)36-9-7-30-17(36)13-2-4-14(23)5-3-13/h2-5,7,9,11,15H,6,8,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 526.42 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87422911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).