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

C27H25FN6O2 — CID 136502565

IUPAC4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c12
InChIInChI=1S/C27H25FN6O2/c1-29-25-24-23(33-26(34(24)31-14-30-25)15-9-11-16(12-10-15)27(35)36)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28/h2-8,13-16,32H,9-12H2,1H3,(H,35,36)(H,29,30,31)
InChIKeyVJECAJGMMREWJK-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.48
Rot. Bonds5

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

4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 136502565) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID136502565
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c12
InChIInChI=1S/C27H25FN6O2/c1-29-25-24-23(33-26(34(24)31-14-30-25)15-9-11-16(12-10-15)27(35)36)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28/h2-8,13-16,32H,9-12H2,1H3,(H,35,36)(H,29,30,31)
InChIKeyVJECAJGMMREWJK-UHFFFAOYSA-N
XLogP5.48
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 136502565) is 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is CNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c12.
What is the InChIKey of 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VJECAJGMMREWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-29-25-24-23(33-26(34(24)31-14-30-25)15-9-11-16(12-10-15)27(35)36)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28/h2-8,13-16,32H,9-12H2,1H3,(H,35,36)(H,29,30,31).
What are the key properties of 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 484.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-(2-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136502565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).