4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C21H21F3N6O2 — CID 67574161

IUPAC4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-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(C(F)(F)F)c4N3)c12
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)13-3-1-2-12-8-14(28-15(12)13)16-17-18(25)26-9-27-30(17)19(29-16)10-4-6-11(7-5-10)20(31)32/h1-3,9-11,14,28H,4-8H2,(H,31,32)(H2,25,26,27)
InChIKeyVRNGXEZMFNJOGS-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.79
Rot. Bonds3

About 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 67574161) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-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-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID67574161
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-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(C(F)(F)F)c4N3)c12
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)13-3-1-2-12-8-14(28-15(12)13)16-17-18(25)26-9-27-30(17)19(29-16)10-4-6-11(7-5-10)20(31)32/h1-3,9-11,14,28H,4-8H2,(H,31,32)(H2,25,26,27)
InChIKeyVRNGXEZMFNJOGS-UHFFFAOYSA-N
XLogP3.79
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.79
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-(trifluoromethyl)-2,3-dihydro-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-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 67574161) is 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-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-(trifluoromethyl)-2,3-dihydro-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-(trifluoromethyl)-2,3-dihydro-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(C(F)(F)F)c4N3)c12.
What is the InChIKey of 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VRNGXEZMFNJOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-21(23,24)13-3-1-2-12-8-14(28-15(12)13)16-17-18(25)26-9-27-30(17)19(29-16)10-4-6-11(7-5-10)20(31)32/h1-3,9-11,14,28H,4-8H2,(H,31,32)(H2,25,26,27).
What are the key properties of 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 3.79, 3 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-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67574161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).