7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid

C17H14F4N6O5 — CID 138002019

IUPAC7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nnc2n1CC(C(=O)O)N(C(=O)c1cc(F)cc3[nH]cnc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13FN6O3.C2HF3O2/c1-7-19-20-12-5-22(11(15(24)25)4-21(7)12)14(23)9-2-8(16)3-10-13(9)18-6-17-10;3-2(4,5)1(6)7/h2-3,6,11H,4-5H2,1H3,(H,17,18)(H,24,25);(H,6,7)
InChIKeyVGMOUEVIJHYQJU-UHFFFAOYSA-N
MW458.33 g/mol
LogP1.34
Rot. Bonds2

About 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid

7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 138002019) has the molecular formula C17H14F4N6O5 and a molecular weight of 458.33 g/mol. Its IUPAC name is 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID138002019
Molecular FormulaC17H14F4N6O5
Molecular Weight458.33 g/mol
Exact Mass458.10
IUPAC Name7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nnc2n1CC(C(=O)O)N(C(=O)c1cc(F)cc3[nH]cnc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13FN6O3.C2HF3O2/c1-7-19-20-12-5-22(11(15(24)25)4-21(7)12)14(23)9-2-8(16)3-10-13(9)18-6-17-10;3-2(4,5)1(6)7/h2-3,6,11H,4-5H2,1H3,(H,17,18)(H,24,25);(H,6,7)
InChIKeyVGMOUEVIJHYQJU-UHFFFAOYSA-N
XLogP1.34
TPSA154.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 138002019) is 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nnc2n1CC(C(=O)O)N(C(=O)c1cc(F)cc3[nH]cnc13)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VGMOUEVIJHYQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O3.C2HF3O2/c1-7-19-20-12-5-22(11(15(24)25)4-21(7)12)14(23)9-2-8(16)3-10-13(9)18-6-17-10;3-2(4,5)1(6)7/h2-3,6,11H,4-5H2,1H3,(H,17,18)(H,24,25);(H,6,7).
What are the key properties of 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid?
7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 458.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-fluoro-1H-benzimidazole-4-carbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138002019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).