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

C21H20F3N5O2S — CID 67574502

About 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-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-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 67574502) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 67574502
• Molecular Formula: C21H20F3N5O2S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.13
• IUPAC Name: 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
• SMILES: Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(C3Cc4cccc(C(F)(F)F)c4S3)c12
• InChI: InChI=1S/C21H20F3N5O2S/c22-21(23,24)13-3-1-2-12-8-14(32-17(12)13)15-16-18(25)26-9-27-29(16)19(28-15)10-4-6-11(7-5-10)20(30)31/h1-3,9-11,14H,4-8H2,(H,30,31)(H2,25,26,27)
• InChIKey: YGOORZFZPXSVPO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 106.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-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-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 67574502) is 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-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-1-benzothiophen-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-1-benzothiophen-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)c4S3)c12.

What is the InChIKey of 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?

The InChIKey is YGOORZFZPXSVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)13-3-1-2-12-8-14(32-17(12)13)15-16-18(25)26-9-27-29(16)19(28-15)10-4-6-11(7-5-10)20(30)31/h1-3,9-11,14H,4-8H2,(H,30,31)(H2,25,26,27).

What are the key properties of 4-[4-amino-5-[7-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-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-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 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-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67574502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).