5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid

C26H24F5N7O3 — CID 18385176

IUPAC5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)CCCCn1cc(-n2c(-c3cn(C)c4ccc(F)cc34)n[nH]c2=O)c2cc(F)ccc21
InChIInChI=1S/C24H23F2N7O.C2HF3O2/c1-31-12-18(16-10-14(25)5-7-19(16)31)23-29-30-24(34)33(23)21-13-32(9-3-2-4-22(27)28)20-8-6-15(26)11-17(20)21;3-2(4,5)1(6)7/h5-8,10-13H,2-4,9H2,1H3,(H3,27,28)(H,30,34);(H,6,7)
InChIKeyAQYPWWRTQUNIIJ-UHFFFAOYSA-N
MW577.51 g/mol
LogP4.69
Rot. Bonds7

About 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid

5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid (PubChem CID 18385176) has the molecular formula C26H24F5N7O3 and a molecular weight of 577.51 g/mol. Its IUPAC name is 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid
PubChem CID18385176
Molecular FormulaC26H24F5N7O3
Molecular Weight577.51 g/mol
Exact Mass577.19
IUPAC Name5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)CCCCn1cc(-n2c(-c3cn(C)c4ccc(F)cc34)n[nH]c2=O)c2cc(F)ccc21
InChIInChI=1S/C24H23F2N7O.C2HF3O2/c1-31-12-18(16-10-14(25)5-7-19(16)31)23-29-30-24(34)33(23)21-13-32(9-3-2-4-22(27)28)20-8-6-15(26)11-17(20)21;3-2(4,5)1(6)7/h5-8,10-13H,2-4,9H2,1H3,(H3,27,28)(H,30,34);(H,6,7)
InChIKeyAQYPWWRTQUNIIJ-UHFFFAOYSA-N
XLogP4.69
TPSA147.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.51
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid (CID 18385176) is 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)CCCCn1cc(-n2c(-c3cn(C)c4ccc(F)cc34)n[nH]c2=O)c2cc(F)ccc21.
What is the InChIKey of 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid?
The InChIKey is AQYPWWRTQUNIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O.C2HF3O2/c1-31-12-18(16-10-14(25)5-7-19(16)31)23-29-30-24(34)33(23)21-13-32(9-3-2-4-22(27)28)20-8-6-15(26)11-17(20)21;3-2(4,5)1(6)7/h5-8,10-13H,2-4,9H2,1H3,(H3,27,28)(H,30,34);(H,6,7).
What are the key properties of 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid?
5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18385176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).