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

C21H19F3N6O3 — CID 135887179

IUPAC4-[4-amino-5-[7-(trifluoromethoxy)-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(OC(F)(F)F)c4[nH]3)c12
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)33-14-3-1-2-12-8-13(28-15(12)14)16-17-18(25)26-9-27-30(17)19(29-16)10-4-6-11(7-5-10)20(31)32/h1-3,8-11,28H,4-7H2,(H,31,32)(H2,25,26,27)
InChIKeyNDIXYCXUSNTNMC-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.11
Rot. Bonds4

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

4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 135887179) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID135887179
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name4-[4-amino-5-[7-(trifluoromethoxy)-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(OC(F)(F)F)c4[nH]3)c12
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)33-14-3-1-2-12-8-13(28-15(12)14)16-17-18(25)26-9-27-30(17)19(29-16)10-4-6-11(7-5-10)20(31)32/h1-3,8-11,28H,4-7H2,(H,31,32)(H2,25,26,27)
InChIKeyNDIXYCXUSNTNMC-UHFFFAOYSA-N
XLogP4.11
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 135887179) is 4-[4-amino-5-[7-(trifluoromethoxy)-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-(trifluoromethoxy)-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-(trifluoromethoxy)-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(OC(F)(F)F)c4[nH]3)c12.
What is the InChIKey of 4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NDIXYCXUSNTNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c22-21(23,24)33-14-3-1-2-12-8-13(28-15(12)14)16-17-18(25)26-9-27-30(17)19(29-16)10-4-6-11(7-5-10)20(31)32/h1-3,8-11,28H,4-7H2,(H,31,32)(H2,25,26,27).
What are the key properties of 4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 460.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135887179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).