4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C26H23FN6O2 — CID 135887224

IUPAC4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c12
InChIInChI=1S/C26H23FN6O2/c27-19-7-2-1-5-17(19)18-6-3-4-16-12-20(31-21(16)18)22-23-24(28)29-13-30-33(23)25(32-22)14-8-10-15(11-9-14)26(34)35/h1-7,12-15,31H,8-11H2,(H,34,35)(H2,28,29,30)
InChIKeyFEZVANNVXUKKBE-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.02
Rot. Bonds4

About 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 135887224) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID135887224
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c12
InChIInChI=1S/C26H23FN6O2/c27-19-7-2-1-5-17(19)18-6-3-4-16-12-20(31-21(16)18)22-23-24(28)29-13-30-33(23)25(32-22)14-8-10-15(11-9-14)26(34)35/h1-7,12-15,31H,8-11H2,(H,34,35)(H2,28,29,30)
InChIKeyFEZVANNVXUKKBE-UHFFFAOYSA-N
XLogP5.02
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 135887224) is 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c12.
What is the InChIKey of 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FEZVANNVXUKKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c27-19-7-2-1-5-17(19)18-6-3-4-16-12-20(31-21(16)18)22-23-24(28)29-13-30-33(23)25(32-22)14-8-10-15(11-9-14)26(34)35/h1-7,12-15,31H,8-11H2,(H,34,35)(H2,28,29,30).
What are the key properties of 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 470.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135887224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).